Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli...
Transcript of Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli...
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Calculation of Generalized Pauli Constraints
Murat Altunbulak
Department of MathematicsDokuz Eylul University
April, 2016
Murat Altunbulak Oxford 2016
![Page 2: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/2.jpg)
Notations
Murat Altunbulak Oxford 2016
![Page 3: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/3.jpg)
Notations
Quantum States
Quantum system A is described by a complex Hilbert space HA,
called state space.
Pure state = unit vector |ψ〉 ∈ HA or projector operator |ψ〉〈ψ|Mixed state = classical mixture of pure states
ρ =∑i
pi |ψi 〉〈ψi | ; pi ≥ 0 ;∑i
pi = 1
ρ is a non-negative (ρ ≥ 0) Hermitian operator with Trρ = 1, calledDensity matrix.
Murat Altunbulak Oxford 2016
![Page 4: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/4.jpg)
Notations
Quantum States
Quantum system A is described by a complex Hilbert space HA,called state space.
Pure state = unit vector |ψ〉 ∈ HA or projector operator |ψ〉〈ψ|Mixed state = classical mixture of pure states
ρ =∑i
pi |ψi 〉〈ψi | ; pi ≥ 0 ;∑i
pi = 1
ρ is a non-negative (ρ ≥ 0) Hermitian operator with Trρ = 1, calledDensity matrix.
Murat Altunbulak Oxford 2016
![Page 5: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/5.jpg)
Notations
Quantum States
Quantum system A is described by a complex Hilbert space HA,called state space.
Pure state = unit vector |ψ〉 ∈ HA or projector operator |ψ〉〈ψ|
Mixed state = classical mixture of pure states
ρ =∑i
pi |ψi 〉〈ψi | ; pi ≥ 0 ;∑i
pi = 1
ρ is a non-negative (ρ ≥ 0) Hermitian operator with Trρ = 1, calledDensity matrix.
Murat Altunbulak Oxford 2016
![Page 6: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/6.jpg)
Notations
Quantum States
Quantum system A is described by a complex Hilbert space HA,called state space.
Pure state = unit vector |ψ〉 ∈ HA or projector operator |ψ〉〈ψ|Mixed state = classical mixture of pure states
ρ =∑i
pi |ψi 〉〈ψi | ; pi ≥ 0 ;∑i
pi = 1
ρ is a non-negative (ρ ≥ 0) Hermitian operator with Trρ = 1, calledDensity matrix.
Murat Altunbulak Oxford 2016
![Page 7: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/7.jpg)
Notations
Quantum States
Quantum system A is described by a complex Hilbert space HA,called state space.
Pure state = unit vector |ψ〉 ∈ HA or projector operator |ψ〉〈ψ|Mixed state = classical mixture of pure states
ρ =∑i
pi |ψi 〉〈ψi | ; pi ≥ 0 ;∑i
pi = 1
ρ is a non-negative (ρ ≥ 0) Hermitian operator with Trρ = 1, calledDensity matrix.
Murat Altunbulak Oxford 2016
![Page 8: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/8.jpg)
Notations
Superposition Principle
implies that the state space of composite system AB splits into tensorproduct of its components A and B
HAB = HA ⊗HB
Density Matrix of Composite Systems
Density matrix of composite system can be written as linear combination
ρAB =∑α
aαLαA ⊗ LαB
where LαA, LαB are linear operators on HA, HB , respectively.
Murat Altunbulak Oxford 2016
![Page 9: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/9.jpg)
Notations
Superposition Principle
implies that the state space of composite system AB splits into tensorproduct of its components A and B
HAB = HA ⊗HB
Density Matrix of Composite Systems
Density matrix of composite system can be written as linear combination
ρAB =∑α
aαLαA ⊗ LαB
where LαA, LαB are linear operators on HA, HB , respectively.
Murat Altunbulak Oxford 2016
![Page 10: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/10.jpg)
Notations
Reduced state
Its reduced matrices are defined by partial traces
ρA =∑α
aαTr(LαB)LαA := TrB(ρAB)
ρB =∑α
aαTr(LαA)LαB := TrA(ρAB)
they are called one-particle reduced density matrices.
Murat Altunbulak Oxford 2016
![Page 11: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/11.jpg)
Notations
Reduced state
Its reduced matrices are defined by partial traces
ρA =∑α
aαTr(LαB)LαA := TrB(ρAB)
ρB =∑α
aαTr(LαA)LαB := TrA(ρAB)
they are called one-particle reduced density matrices.
Murat Altunbulak Oxford 2016
![Page 12: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/12.jpg)
Notations
Reduced state
Its reduced matrices are defined by partial traces
ρA =∑α
aαTr(LαB)LαA := TrB(ρAB)
ρB =∑α
aαTr(LαA)LαB := TrA(ρAB)
they are called one-particle reduced density matrices.
Murat Altunbulak Oxford 2016
![Page 13: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/13.jpg)
Notations
Reduced state
Its reduced matrices are defined by partial traces
ρA =∑α
aαTr(LαB)LαA := TrB(ρAB)
ρB =∑α
aαTr(LαA)LαB := TrA(ρAB)
they are called one-particle reduced density matrices.
Murat Altunbulak Oxford 2016
![Page 14: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/14.jpg)
Pauli Exclusion Principle
Murat Altunbulak Oxford 2016
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Pauli exclusion principle
Initial form (1925)
state that no two identical fermions may occupy the same quantumstate.
In the language of density matrices it can be stated as followsLet ρN : H⊗N , H⊗N = state space of N electrons.Define ρ = ρN1 + ρN2 + . . .+ ρNN sum of all reduced states ρNi : H. ρis called electron density matrix.In terms of electron density matrix ρ, Pauli principle amounts to〈ψ|ρ|ψ〉 ≤ 1⇐⇒ Specρ ≤ 1
Modern Version (1926)
Heisenberg-Dirac replaced the Pauli exclusion principle byskew-symmetry of multi-electron wave function
which implies that the state space of N electrons shrinks to∧NH ⊂ H⊗N .
This implies the original Pauli principle, because ψ ∧ ψ = 0.
Murat Altunbulak Oxford 2016
![Page 16: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/16.jpg)
Pauli exclusion principle
Initial form (1925)
state that no two identical fermions may occupy the same quantumstate.
In the language of density matrices it can be stated as follows
Let ρN : H⊗N , H⊗N = state space of N electrons.Define ρ = ρN1 + ρN2 + . . .+ ρNN sum of all reduced states ρNi : H. ρis called electron density matrix.In terms of electron density matrix ρ, Pauli principle amounts to〈ψ|ρ|ψ〉 ≤ 1⇐⇒ Specρ ≤ 1
Modern Version (1926)
Heisenberg-Dirac replaced the Pauli exclusion principle byskew-symmetry of multi-electron wave function
which implies that the state space of N electrons shrinks to∧NH ⊂ H⊗N .
This implies the original Pauli principle, because ψ ∧ ψ = 0.
Murat Altunbulak Oxford 2016
![Page 17: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/17.jpg)
Pauli exclusion principle
Initial form (1925)
state that no two identical fermions may occupy the same quantumstate.
In the language of density matrices it can be stated as followsLet ρN : H⊗N , H⊗N = state space of N electrons.
Define ρ = ρN1 + ρN2 + . . .+ ρNN sum of all reduced states ρNi : H. ρis called electron density matrix.In terms of electron density matrix ρ, Pauli principle amounts to〈ψ|ρ|ψ〉 ≤ 1⇐⇒ Specρ ≤ 1
Modern Version (1926)
Heisenberg-Dirac replaced the Pauli exclusion principle byskew-symmetry of multi-electron wave function
which implies that the state space of N electrons shrinks to∧NH ⊂ H⊗N .
This implies the original Pauli principle, because ψ ∧ ψ = 0.
Murat Altunbulak Oxford 2016
![Page 18: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/18.jpg)
Pauli exclusion principle
Initial form (1925)
state that no two identical fermions may occupy the same quantumstate.
In the language of density matrices it can be stated as followsLet ρN : H⊗N , H⊗N = state space of N electrons.Define ρ = ρN1 + ρN2 + . . .+ ρNN sum of all reduced states ρNi : H. ρis called electron density matrix.
In terms of electron density matrix ρ, Pauli principle amounts to〈ψ|ρ|ψ〉 ≤ 1⇐⇒ Specρ ≤ 1
Modern Version (1926)
Heisenberg-Dirac replaced the Pauli exclusion principle byskew-symmetry of multi-electron wave function
which implies that the state space of N electrons shrinks to∧NH ⊂ H⊗N .
This implies the original Pauli principle, because ψ ∧ ψ = 0.
Murat Altunbulak Oxford 2016
![Page 19: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/19.jpg)
Pauli exclusion principle
Initial form (1925)
state that no two identical fermions may occupy the same quantumstate.
In the language of density matrices it can be stated as followsLet ρN : H⊗N , H⊗N = state space of N electrons.Define ρ = ρN1 + ρN2 + . . .+ ρNN sum of all reduced states ρNi : H. ρis called electron density matrix.In terms of electron density matrix ρ, Pauli principle amounts to〈ψ|ρ|ψ〉 ≤ 1⇐⇒ Specρ ≤ 1
Modern Version (1926)
Heisenberg-Dirac replaced the Pauli exclusion principle byskew-symmetry of multi-electron wave function
which implies that the state space of N electrons shrinks to∧NH ⊂ H⊗N .
This implies the original Pauli principle, because ψ ∧ ψ = 0.
Murat Altunbulak Oxford 2016
![Page 20: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/20.jpg)
Pauli exclusion principle
Initial form (1925)
state that no two identical fermions may occupy the same quantumstate.
In the language of density matrices it can be stated as followsLet ρN : H⊗N , H⊗N = state space of N electrons.Define ρ = ρN1 + ρN2 + . . .+ ρNN sum of all reduced states ρNi : H. ρis called electron density matrix.In terms of electron density matrix ρ, Pauli principle amounts to〈ψ|ρ|ψ〉 ≤ 1⇐⇒ Specρ ≤ 1
Modern Version (1926)
Heisenberg-Dirac replaced the Pauli exclusion principle byskew-symmetry of multi-electron wave function
which implies that the state space of N electrons shrinks to∧NH ⊂ H⊗N .
This implies the original Pauli principle, because ψ ∧ ψ = 0.
Murat Altunbulak Oxford 2016
![Page 21: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/21.jpg)
Pauli exclusion principle
Initial form (1925)
state that no two identical fermions may occupy the same quantumstate.
In the language of density matrices it can be stated as followsLet ρN : H⊗N , H⊗N = state space of N electrons.Define ρ = ρN1 + ρN2 + . . .+ ρNN sum of all reduced states ρNi : H. ρis called electron density matrix.In terms of electron density matrix ρ, Pauli principle amounts to〈ψ|ρ|ψ〉 ≤ 1⇐⇒ Specρ ≤ 1
Modern Version (1926)
Heisenberg-Dirac replaced the Pauli exclusion principle byskew-symmetry of multi-electron wave function
which implies that the state space of N electrons shrinks to∧NH ⊂ H⊗N .
This implies the original Pauli principle, because ψ ∧ ψ = 0.
Murat Altunbulak Oxford 2016
![Page 22: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/22.jpg)
Pauli exclusion principle
Initial form (1925)
state that no two identical fermions may occupy the same quantumstate.
In the language of density matrices it can be stated as followsLet ρN : H⊗N , H⊗N = state space of N electrons.Define ρ = ρN1 + ρN2 + . . .+ ρNN sum of all reduced states ρNi : H. ρis called electron density matrix.In terms of electron density matrix ρ, Pauli principle amounts to〈ψ|ρ|ψ〉 ≤ 1⇐⇒ Specρ ≤ 1
Modern Version (1926)
Heisenberg-Dirac replaced the Pauli exclusion principle byskew-symmetry of multi-electron wave function
which implies that the state space of N electrons shrinks to∧NH ⊂ H⊗N .
This implies the original Pauli principle, because ψ ∧ ψ = 0.
Murat Altunbulak Oxford 2016
![Page 23: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/23.jpg)
Statement of The Problem
Murat Altunbulak Oxford 2016
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Statement of the problem
In the latter case, electron density matrix becomes ρ = NρN1 ,Trρ = N.
Problem
What are the constraints on electron density matrix ρ beyond the originalPauli principle Specρ ≤ 1.
Pure N-representability
The above problem became known as (pure) N-representability problemafter A.J. Coleman (1963).
Mixed N-representability
More generally we have mixed N-representability problem:“What are the constraints on the spectra of a mixed state and itsreduced matrix?”
Murat Altunbulak Oxford 2016
![Page 25: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/25.jpg)
Statement of the problem
In the latter case, electron density matrix becomes ρ = NρN1 ,Trρ = N.
Problem
What are the constraints on electron density matrix ρ beyond the originalPauli principle Specρ ≤ 1.
Pure N-representability
The above problem became known as (pure) N-representability problemafter A.J. Coleman (1963).
Mixed N-representability
More generally we have mixed N-representability problem:“What are the constraints on the spectra of a mixed state and itsreduced matrix?”
Murat Altunbulak Oxford 2016
![Page 26: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/26.jpg)
Statement of the problem
In the latter case, electron density matrix becomes ρ = NρN1 ,Trρ = N.
Problem
What are the constraints on electron density matrix ρ beyond the originalPauli principle Specρ ≤ 1.
Pure N-representability
The above problem became known as (pure) N-representability problemafter A.J. Coleman (1963).
Mixed N-representability
More generally we have mixed N-representability problem:“What are the constraints on the spectra of a mixed state and itsreduced matrix?”
Murat Altunbulak Oxford 2016
![Page 27: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/27.jpg)
Statement of the problem
In the latter case, electron density matrix becomes ρ = NρN1 ,Trρ = N.
Problem
What are the constraints on electron density matrix ρ beyond the originalPauli principle Specρ ≤ 1.
Pure N-representability
The above problem became known as (pure) N-representability problemafter A.J. Coleman (1963).
Mixed N-representability
More generally we have mixed N-representability problem:“What are the constraints on the spectra of a mixed state and itsreduced matrix?”
Murat Altunbulak Oxford 2016
![Page 28: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/28.jpg)
What was known before 2008?
Murat Altunbulak Oxford 2016
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What was known before 2008?
Initial constraints
Ordering inequalities λ1 ≥ λ2 ≥ . . . ≥ λr ≥ 0
Normalization condition Trρ =∑
i λi = N
Two-particle (∧2Hr ) and Two-hole (∧r−2Hr ) systems
Constraints on electron density matrix ρ is given by even degeneracyof its eigenvalues, i.e. λ1 = λ2 ≥ λ3 = λ4 ≥ . . .Similar results hold for two-hole system.
Murat Altunbulak Oxford 2016
![Page 30: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/30.jpg)
What was known before 2008?
Initial constraints
Ordering inequalities λ1 ≥ λ2 ≥ . . . ≥ λr ≥ 0
Normalization condition Trρ =∑
i λi = N
Two-particle (∧2Hr ) and Two-hole (∧r−2Hr ) systems
Constraints on electron density matrix ρ is given by even degeneracyof its eigenvalues, i.e. λ1 = λ2 ≥ λ3 = λ4 ≥ . . .Similar results hold for two-hole system.
Murat Altunbulak Oxford 2016
![Page 31: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/31.jpg)
What was known before 2008?
Initial constraints
Ordering inequalities λ1 ≥ λ2 ≥ . . . ≥ λr ≥ 0
Normalization condition Trρ =∑
i λi = N
Two-particle (∧2Hr ) and Two-hole (∧r−2Hr ) systems
Constraints on electron density matrix ρ is given by even degeneracyof its eigenvalues, i.e. λ1 = λ2 ≥ λ3 = λ4 ≥ . . .
Similar results hold for two-hole system.
Murat Altunbulak Oxford 2016
![Page 32: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/32.jpg)
What was known before 2008?
Initial constraints
Ordering inequalities λ1 ≥ λ2 ≥ . . . ≥ λr ≥ 0
Normalization condition Trρ =∑
i λi = N
Two-particle (∧2Hr ) and Two-hole (∧r−2Hr ) systems
Constraints on electron density matrix ρ is given by even degeneracyof its eigenvalues, i.e. λ1 = λ2 ≥ λ3 = λ4 ≥ . . .Similar results hold for two-hole system.
Murat Altunbulak Oxford 2016
![Page 33: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/33.jpg)
What was known before 2008?
Borland-Dennis system
For the system ∧3H6 of three electrons of rank 6, theN-representability conditions are given by the following (in)equalities:
λ1 + λ6 = λ2 + λ5 = λ3 + λ4 = 1, λ4 ≤ λ5 + λ6,
Sufficiency proved by Borland-Dennis (1972)
Necessity proved by Ruskai (2007)
Murat Altunbulak Oxford 2016
![Page 34: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/34.jpg)
What was known before 2008?
Borland-Dennis system
For the system ∧3H6 of three electrons of rank 6, theN-representability conditions are given by the following (in)equalities:
λ1 + λ6 = λ2 + λ5 = λ3 + λ4 = 1, λ4 ≤ λ5 + λ6,
Sufficiency proved by Borland-Dennis (1972)
Necessity proved by Ruskai (2007)
Murat Altunbulak Oxford 2016
![Page 35: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/35.jpg)
What was known before 2008?
Borland-Dennis system
For the system ∧3H6 of three electrons of rank 6, theN-representability conditions are given by the following (in)equalities:
λ1 + λ6 = λ2 + λ5 = λ3 + λ4 = 1, λ4 ≤ λ5 + λ6,
Sufficiency proved by Borland-Dennis (1972)
Necessity proved by Ruskai (2007)
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Formal Solution of Mixed N-representability
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Formal Solution
Solution of Mixed N-representability
Main Theorem. Let ρN : ∧NHr (TrρN = 1) be mixed state and ρ : Hr
(Trρ = N) be its particle density matrix.
Then all constraints onSpecρ = λ : λ1 ≥ λ2 ≥ . . . ≥ λr and SpecρN = µ : µ1 ≥ µ2 ≥ . . . ≥ µR
(R =(rN
)= dim∧NHr ) are given by the following linear inequalities
(Generalized Pauli Constraints)∑i
aiλv(i) ≤∑k
(∧Na)kµw(k) (a, v ,w)
Here, ∧Na consists of all sums ai1 + ai2 + · · ·+ aiN ,1 ≤ i1 < i2 < · · · < iN ≤ r arranged in decreasing order, v ∈ Sr andw ∈ SR subject to topological condition cwv (a) 6= 0 explained soon.
Murat Altunbulak Oxford 2016
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Formal Solution
Solution of Mixed N-representability
Main Theorem. Let ρN : ∧NHr (TrρN = 1) be mixed state and ρ : Hr
(Trρ = N) be its particle density matrix. Then all constraints onSpecρ = λ : λ1 ≥ λ2 ≥ . . . ≥ λr and SpecρN = µ : µ1 ≥ µ2 ≥ . . . ≥ µR
(R =(rN
)= dim∧NHr ) are given by the following linear inequalities
(Generalized Pauli Constraints)
∑i
aiλv(i) ≤∑k
(∧Na)kµw(k) (a, v ,w)
Here, ∧Na consists of all sums ai1 + ai2 + · · ·+ aiN ,1 ≤ i1 < i2 < · · · < iN ≤ r arranged in decreasing order, v ∈ Sr andw ∈ SR subject to topological condition cwv (a) 6= 0 explained soon.
Murat Altunbulak Oxford 2016
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Formal Solution
Solution of Mixed N-representability
Main Theorem. Let ρN : ∧NHr (TrρN = 1) be mixed state and ρ : Hr
(Trρ = N) be its particle density matrix. Then all constraints onSpecρ = λ : λ1 ≥ λ2 ≥ . . . ≥ λr and SpecρN = µ : µ1 ≥ µ2 ≥ . . . ≥ µR
(R =(rN
)= dim∧NHr ) are given by the following linear inequalities
(Generalized Pauli Constraints)∑i
aiλv(i) ≤∑k
(∧Na)kµw(k) (a, v ,w)
Here, ∧Na consists of all sums ai1 + ai2 + · · ·+ aiN ,1 ≤ i1 < i2 < · · · < iN ≤ r arranged in decreasing order, v ∈ Sr andw ∈ SR subject to topological condition cwv (a) 6= 0 explained soon.
Murat Altunbulak Oxford 2016
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Formal Solution
Solution of Mixed N-representability
Main Theorem. Let ρN : ∧NHr (TrρN = 1) be mixed state and ρ : Hr
(Trρ = N) be its particle density matrix. Then all constraints onSpecρ = λ : λ1 ≥ λ2 ≥ . . . ≥ λr and SpecρN = µ : µ1 ≥ µ2 ≥ . . . ≥ µR
(R =(rN
)= dim∧NHr ) are given by the following linear inequalities
(Generalized Pauli Constraints)∑i
aiλv(i) ≤∑k
(∧Na)kµw(k) (a, v ,w)
Here, ∧Na consists of all sums ai1 + ai2 + · · ·+ aiN ,1 ≤ i1 < i2 < · · · < iN ≤ r arranged in decreasing order, v ∈ Sr andw ∈ SR subject to topological condition cwv (a) 6= 0 explained soon.
Murat Altunbulak Oxford 2016
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Remark
Solution of Pure N-representability
Solution of pure N-representability problem can be deduced from theabove theorem by specialization µi = 0 for i 6= 1, because pure statescorresponds projector operators |ψ〉〈ψ|.
In this case all costraints together with ordering ineqaulities andnormalization condition describe a convex polytope, called MomentPolytope.
Murat Altunbulak Oxford 2016
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Remark
Solution of Pure N-representability
Solution of pure N-representability problem can be deduced from theabove theorem by specialization µi = 0 for i 6= 1, because pure statescorresponds projector operators |ψ〉〈ψ|.In this case all costraints together with ordering ineqaulities andnormalization condition describe a convex polytope, called MomentPolytope.
Murat Altunbulak Oxford 2016
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Nature of Topological Condition cvw(a) 6= 0
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Nature of Topological Condition cvw(a) 6= 0
Consider flag variety
Fa(Hr ) = {X : Hr → Hr | a = Spec(X )}
and morphism
ϕa : Fa(Hr ) → F∧Na(∧NHr )
X 7→ X (N)
Here, X (N) : ψ1 ∧ ψ2 ∧ . . . ∧ ψN 7→∑
i ψ1 ∧ ψ2 ∧ . . . ∧ Xψi ∧ . . . ∧ ψN .
Murat Altunbulak Oxford 2016
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Nature of Topological Condition cvw(a) 6= 0
Consider flag variety
Fa(Hr ) = {X : Hr → Hr | a = Spec(X )}
and morphism
ϕa : Fa(Hr ) → F∧Na(∧NHr )
X 7→ X (N)
Here, X (N) : ψ1 ∧ ψ2 ∧ . . . ∧ ψN 7→∑
i ψ1 ∧ ψ2 ∧ . . . ∧ Xψi ∧ . . . ∧ ψN .
Murat Altunbulak Oxford 2016
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Nature of Topological Condition cvw(a) 6= 0
Consider flag variety
Fa(Hr ) = {X : Hr → Hr | a = Spec(X )}
and morphism
ϕa : Fa(Hr ) → F∧Na(∧NHr )
X 7→ X (N)
Here, X (N) : ψ1 ∧ ψ2 ∧ . . . ∧ ψN 7→∑
i ψ1 ∧ ψ2 ∧ . . . ∧ Xψi ∧ . . . ∧ ψN .
Murat Altunbulak Oxford 2016
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Nature of Topological Condition cvw(a) 6= 0
The coefficients cvw (a) are defined via induced morphism of cohomology
ϕ∗a : H∗(F∧Na(∧NHr )) → H∗(Fa(Hr )),
σw 7→∑v
cvw (a)σv
written in the basis of Schubert cocycles σw .
Murat Altunbulak Oxford 2016
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Nature of Topological Condition cvw(a) 6= 0
The coefficients cvw (a) are defined via induced morphism of cohomology
ϕ∗a : H∗(F∧Na(∧NHr )) → H∗(Fa(Hr )),
σw 7→∑v
cvw (a)σv
written in the basis of Schubert cocycles σw .
Murat Altunbulak Oxford 2016
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Nature of Topological Condition cvw(a) 6= 0
The coefficients cvw (a) are defined via induced morphism of cohomology
ϕ∗a : H∗(F∧Na(∧NHr )) → H∗(Fa(Hr )),
σw 7→∑v
cvw (a)σv
written in the basis of Schubert cocycles σw .
Murat Altunbulak Oxford 2016
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Connection with Representation Theory
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Connection with Representation Theory
Plethysm
Consider the m-th symmetric power of ∧NHr , called Plethysm
It splits into irreducible components Hλ, parameterized by Young
diagrams λ = of size N.m, with multiplicity mλ
Sm(∧NHr ) =∑λ
mλHλ.
Problem
“Which irreducible representations Hλ of U(Hr ) can appear in thedecomposition of Sm(∧NHr )?”
Surprisingly solution of this problem coincides with that of pureN-representability problem.
Murat Altunbulak Oxford 2016
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Connection with Representation Theory
Plethysm
Consider the m-th symmetric power of ∧NHr , called Plethysm
It splits into irreducible components Hλ, parameterized by Young
diagrams λ = of size N.m, with multiplicity mλ
Sm(∧NHr ) =∑λ
mλHλ.
Problem
“Which irreducible representations Hλ of U(Hr ) can appear in thedecomposition of Sm(∧NHr )?”
Surprisingly solution of this problem coincides with that of pureN-representability problem.
Murat Altunbulak Oxford 2016
![Page 53: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/53.jpg)
Connection with Representation Theory
Plethysm
Consider the m-th symmetric power of ∧NHr , called Plethysm
It splits into irreducible components Hλ, parameterized by Young
diagrams λ = of size N.m, with multiplicity mλ
Sm(∧NHr ) =∑λ
mλHλ.
Problem
“Which irreducible representations Hλ of U(Hr ) can appear in thedecomposition of Sm(∧NHr )?”
Surprisingly solution of this problem coincides with that of pureN-representability problem.
Murat Altunbulak Oxford 2016
![Page 54: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/54.jpg)
Connection with Representation Theory
Plethysm
Consider the m-th symmetric power of ∧NHr , called Plethysm
It splits into irreducible components Hλ, parameterized by Young
diagrams λ = of size N.m, with multiplicity mλ
Sm(∧NHr ) =∑λ
mλHλ.
Problem
“Which irreducible representations Hλ of U(Hr ) can appear in thedecomposition of Sm(∧NHr )?”
Surprisingly solution of this problem coincides with that of pureN-representability problem.
Murat Altunbulak Oxford 2016
![Page 55: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/55.jpg)
Connection with Representation Theory
Connection
treat the diagrams λ as spectra.λ : λ1 ≥ λ2 ≥ . . . ≥ λr .
normalize them to a fixed size λ̃ = λ/m s.t.
Trλ̃ = N.
Representation theoretical solution
Theorem. Every λ̃ obtained from irreducible componentHλ ⊂ Sm(∧NHr ) is a spectrum of one point reduced matrix ρ of a purestate ψ ∈ ∧NHr . Moreover every one point reduced spectrum is a convexcombination of such spectra λ̃ with bounded m ≤ M.
Murat Altunbulak Oxford 2016
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Connection with Representation Theory
Connection
treat the diagrams λ as spectra.λ : λ1 ≥ λ2 ≥ . . . ≥ λr .normalize them to a fixed size λ̃ = λ/m s.t.
Trλ̃ = N.
Representation theoretical solution
Theorem. Every λ̃ obtained from irreducible componentHλ ⊂ Sm(∧NHr ) is a spectrum of one point reduced matrix ρ of a purestate ψ ∈ ∧NHr . Moreover every one point reduced spectrum is a convexcombination of such spectra λ̃ with bounded m ≤ M.
Murat Altunbulak Oxford 2016
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Connection with Representation Theory
Connection
treat the diagrams λ as spectra.λ : λ1 ≥ λ2 ≥ . . . ≥ λr .normalize them to a fixed size λ̃ = λ/m s.t.
Trλ̃ = N.
Representation theoretical solution
Theorem. Every λ̃ obtained from irreducible componentHλ ⊂ Sm(∧NHr ) is a spectrum of one point reduced matrix ρ of a purestate ψ ∈ ∧NHr . Moreover every one point reduced spectrum is a convexcombination of such spectra λ̃ with bounded m ≤ M.
Murat Altunbulak Oxford 2016
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Connection with Representation Theory
Connection
treat the diagrams λ as spectra.λ : λ1 ≥ λ2 ≥ . . . ≥ λr .normalize them to a fixed size λ̃ = λ/m s.t.
Trλ̃ = N.
Representation theoretical solution
Theorem. Every λ̃ obtained from irreducible componentHλ ⊂ Sm(∧NHr ) is a spectrum of one point reduced matrix ρ of a purestate ψ ∈ ∧NHr .
Moreover every one point reduced spectrum is a convexcombination of such spectra λ̃ with bounded m ≤ M.
Murat Altunbulak Oxford 2016
![Page 59: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/59.jpg)
Connection with Representation Theory
Connection
treat the diagrams λ as spectra.λ : λ1 ≥ λ2 ≥ . . . ≥ λr .normalize them to a fixed size λ̃ = λ/m s.t.
Trλ̃ = N.
Representation theoretical solution
Theorem. Every λ̃ obtained from irreducible componentHλ ⊂ Sm(∧NHr ) is a spectrum of one point reduced matrix ρ of a purestate ψ ∈ ∧NHr . Moreover every one point reduced spectrum is a convexcombination of such spectra λ̃ with bounded m ≤ M.
Murat Altunbulak Oxford 2016
![Page 60: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/60.jpg)
Practical Algorithm
Murat Altunbulak Oxford 2016
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Practical Algorithm
For a fixed M the convex hull of the spectra λ̃ from previous Theoremgives an inner approximation to the moment polytope,
while any set ofinequalities of Main Theorem amounts to its outer approximation. Thissuggests the following approach to the pure N-representability problem,which combines both theorems.
The Algorithm
Find all irreducible components Hλ ⊂ Sm(∧NHr ) for m ≤ M.
Calculate the convex hull of the corresponding spectra λ̃ which givesan inner approximation P in
M ⊂ P for the moment polytope P.
Identify the facets of P inM that are given by the inequalities of the
Main Theorem. They cut out an outer approximation PoutM ⊃ P.
Increase M and continue until P inM = Pout
M .
Murat Altunbulak Oxford 2016
![Page 62: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/62.jpg)
Practical Algorithm
For a fixed M the convex hull of the spectra λ̃ from previous Theoremgives an inner approximation to the moment polytope,while any set ofinequalities of Main Theorem amounts to its outer approximation.
Thissuggests the following approach to the pure N-representability problem,which combines both theorems.
The Algorithm
Find all irreducible components Hλ ⊂ Sm(∧NHr ) for m ≤ M.
Calculate the convex hull of the corresponding spectra λ̃ which givesan inner approximation P in
M ⊂ P for the moment polytope P.
Identify the facets of P inM that are given by the inequalities of the
Main Theorem. They cut out an outer approximation PoutM ⊃ P.
Increase M and continue until P inM = Pout
M .
Murat Altunbulak Oxford 2016
![Page 63: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/63.jpg)
Practical Algorithm
For a fixed M the convex hull of the spectra λ̃ from previous Theoremgives an inner approximation to the moment polytope,while any set ofinequalities of Main Theorem amounts to its outer approximation. Thissuggests the following approach to the pure N-representability problem,which combines both theorems.
The Algorithm
Find all irreducible components Hλ ⊂ Sm(∧NHr ) for m ≤ M.
Calculate the convex hull of the corresponding spectra λ̃ which givesan inner approximation P in
M ⊂ P for the moment polytope P.
Identify the facets of P inM that are given by the inequalities of the
Main Theorem. They cut out an outer approximation PoutM ⊃ P.
Increase M and continue until P inM = Pout
M .
Murat Altunbulak Oxford 2016
![Page 64: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/64.jpg)
Practical Algorithm
For a fixed M the convex hull of the spectra λ̃ from previous Theoremgives an inner approximation to the moment polytope,while any set ofinequalities of Main Theorem amounts to its outer approximation. Thissuggests the following approach to the pure N-representability problem,which combines both theorems.
The Algorithm
Find all irreducible components Hλ ⊂ Sm(∧NHr ) for m ≤ M.
Calculate the convex hull of the corresponding spectra λ̃ which givesan inner approximation P in
M ⊂ P for the moment polytope P.
Identify the facets of P inM that are given by the inequalities of the
Main Theorem. They cut out an outer approximation PoutM ⊃ P.
Increase M and continue until P inM = Pout
M .
Murat Altunbulak Oxford 2016
![Page 65: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/65.jpg)
Practical Algorithm
For a fixed M the convex hull of the spectra λ̃ from previous Theoremgives an inner approximation to the moment polytope,while any set ofinequalities of Main Theorem amounts to its outer approximation. Thissuggests the following approach to the pure N-representability problem,which combines both theorems.
The Algorithm
Find all irreducible components Hλ ⊂ Sm(∧NHr ) for m ≤ M.
Calculate the convex hull of the corresponding spectra λ̃ which givesan inner approximation P in
M ⊂ P for the moment polytope P.
Identify the facets of P inM that are given by the inequalities of the
Main Theorem. They cut out an outer approximation PoutM ⊃ P.
Increase M and continue until P inM = Pout
M .
Murat Altunbulak Oxford 2016
![Page 66: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/66.jpg)
Practical Algorithm
For a fixed M the convex hull of the spectra λ̃ from previous Theoremgives an inner approximation to the moment polytope,while any set ofinequalities of Main Theorem amounts to its outer approximation. Thissuggests the following approach to the pure N-representability problem,which combines both theorems.
The Algorithm
Find all irreducible components Hλ ⊂ Sm(∧NHr ) for m ≤ M.
Calculate the convex hull of the corresponding spectra λ̃ which givesan inner approximation P in
M ⊂ P for the moment polytope P.
Identify the facets of P inM that are given by the inequalities of the
Main Theorem. They cut out an outer approximation PoutM ⊃ P.
Increase M and continue until P inM = Pout
M .
Murat Altunbulak Oxford 2016
![Page 67: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/67.jpg)
Practical Algorithm
For a fixed M the convex hull of the spectra λ̃ from previous Theoremgives an inner approximation to the moment polytope,while any set ofinequalities of Main Theorem amounts to its outer approximation. Thissuggests the following approach to the pure N-representability problem,which combines both theorems.
The Algorithm
Find all irreducible components Hλ ⊂ Sm(∧NHr ) for m ≤ M.
Calculate the convex hull of the corresponding spectra λ̃ which givesan inner approximation P in
M ⊂ P for the moment polytope P.
Identify the facets of P inM that are given by the inequalities of the
Main Theorem. They cut out an outer approximation PoutM ⊃ P.
Increase M and continue until P inM = Pout
M .
Murat Altunbulak Oxford 2016
![Page 68: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/68.jpg)
How it works?
Murat Altunbulak Oxford 2016
![Page 69: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/69.jpg)
How it works?
The above algorithm works perfectly only for some small systems.
Borland-Dennis System (N = 3, r = 6)
We only need to calculate symmetric powers of ∧3H6 up to 4th degree.
That is, M = 4.Symmetric powers contains the following components
m λ1 [1, 1, 1, 0, 0, 0]2 [2, 2, 2, 0, 0, 0], [2, 1, 1, 1, 1, 0]3 [2, 2, 2, 1, 1, 1], [3, 3, 3, 0, 0, 0], [3, 2, 2, 1, 1, 0]4 [2, 2, 2, 2, 2, 2], [3, 3, 3, 1, 1, 1], [4, 4, 4, 0, 0, 0],
[3, 3, 2, 2, 1, 1], [4, 3, 3, 1, 1, 0], [4, 2, 2, 2, 2, 0]
Murat Altunbulak Oxford 2016
![Page 70: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/70.jpg)
How it works?
The above algorithm works perfectly only for some small systems.
Borland-Dennis System (N = 3, r = 6)
We only need to calculate symmetric powers of ∧3H6 up to 4th degree.That is, M = 4.
Symmetric powers contains the following components
m λ1 [1, 1, 1, 0, 0, 0]2 [2, 2, 2, 0, 0, 0], [2, 1, 1, 1, 1, 0]3 [2, 2, 2, 1, 1, 1], [3, 3, 3, 0, 0, 0], [3, 2, 2, 1, 1, 0]4 [2, 2, 2, 2, 2, 2], [3, 3, 3, 1, 1, 1], [4, 4, 4, 0, 0, 0],
[3, 3, 2, 2, 1, 1], [4, 3, 3, 1, 1, 0], [4, 2, 2, 2, 2, 0]
Murat Altunbulak Oxford 2016
![Page 71: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/71.jpg)
How it works?
The above algorithm works perfectly only for some small systems.
Borland-Dennis System (N = 3, r = 6)
We only need to calculate symmetric powers of ∧3H6 up to 4th degree.That is, M = 4.Symmetric powers contains the following components
m λ1 [1, 1, 1, 0, 0, 0]2 [2, 2, 2, 0, 0, 0], [2, 1, 1, 1, 1, 0]3 [2, 2, 2, 1, 1, 1], [3, 3, 3, 0, 0, 0], [3, 2, 2, 1, 1, 0]4 [2, 2, 2, 2, 2, 2], [3, 3, 3, 1, 1, 1], [4, 4, 4, 0, 0, 0],
[3, 3, 2, 2, 1, 1], [4, 3, 3, 1, 1, 0], [4, 2, 2, 2, 2, 0]
Murat Altunbulak Oxford 2016
![Page 72: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/72.jpg)
How it works?
The above algorithm works perfectly only for some small systems.
Borland-Dennis System (N = 3, r = 6)
We only need to calculate symmetric powers of ∧3H6 up to 4th degree.That is, M = 4.Symmetric powers contains the following components
m λ1 [1, 1, 1, 0, 0, 0]2 [2, 2, 2, 0, 0, 0], [2, 1, 1, 1, 1, 0]3 [2, 2, 2, 1, 1, 1], [3, 3, 3, 0, 0, 0], [3, 2, 2, 1, 1, 0]4 [2, 2, 2, 2, 2, 2], [3, 3, 3, 1, 1, 1], [4, 4, 4, 0, 0, 0],
[3, 3, 2, 2, 1, 1], [4, 3, 3, 1, 1, 0], [4, 2, 2, 2, 2, 0]
Murat Altunbulak Oxford 2016
![Page 73: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/73.jpg)
How it works?
Borland-Dennis System (N = 3, r = 6)
After the normalization we obtain the spectra λ̃
m λ̃1 [1, 1, 1, 0, 0, 0]2 [1, 1, 1, 0, 0, 0], [1, 12 ,
12 ,
12 ,
12 , 0]
3 [ 23 ,23 ,
23 ,
23 ,
13 ,
13 ], [1, 1, 1, 0, 0, 0], [1, 23 ,
23 ,
13 ,
13 , 0]
4 [ 12 ,12 ,
12 ,
12 ,
12 ,
12 ], [ 34 ,
34 ,
34 ,
14 ,
14 ,
14 ], [1, 1, 1, 0, 0, 0],
[ 34 ,34 ,
12 ,
12 ,
14 ,
14 ], [1, 34 ,
34 ,
14 ,
14 , 0], [1, 12 ,
12 ,
12 ,
12 , 0]
Taking convex hull of these spectra we obtain the full moment polytopewhich is described by 3 equalities and 1 inequality.
N = 3, r = 7
M = 8.
N = 4, r = 8
M = 10.
Murat Altunbulak Oxford 2016
![Page 74: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/74.jpg)
How it works?
Borland-Dennis System (N = 3, r = 6)
After the normalization we obtain the spectra λ̃
m λ̃1 [1, 1, 1, 0, 0, 0]2 [1, 1, 1, 0, 0, 0], [1, 12 ,
12 ,
12 ,
12 , 0]
3 [ 23 ,23 ,
23 ,
23 ,
13 ,
13 ], [1, 1, 1, 0, 0, 0], [1, 23 ,
23 ,
13 ,
13 , 0]
4 [ 12 ,12 ,
12 ,
12 ,
12 ,
12 ], [ 34 ,
34 ,
34 ,
14 ,
14 ,
14 ], [1, 1, 1, 0, 0, 0],
[ 34 ,34 ,
12 ,
12 ,
14 ,
14 ], [1, 34 ,
34 ,
14 ,
14 , 0], [1, 12 ,
12 ,
12 ,
12 , 0]
Taking convex hull of these spectra we obtain the full moment polytopewhich is described by 3 equalities and 1 inequality.
N = 3, r = 7
M = 8.
N = 4, r = 8
M = 10.
Murat Altunbulak Oxford 2016
![Page 75: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/75.jpg)
How it works?
Borland-Dennis System (N = 3, r = 6)
After the normalization we obtain the spectra λ̃
m λ̃1 [1, 1, 1, 0, 0, 0]2 [1, 1, 1, 0, 0, 0], [1, 12 ,
12 ,
12 ,
12 , 0]
3 [ 23 ,23 ,
23 ,
23 ,
13 ,
13 ], [1, 1, 1, 0, 0, 0], [1, 23 ,
23 ,
13 ,
13 , 0]
4 [ 12 ,12 ,
12 ,
12 ,
12 ,
12 ], [ 34 ,
34 ,
34 ,
14 ,
14 ,
14 ], [1, 1, 1, 0, 0, 0],
[ 34 ,34 ,
12 ,
12 ,
14 ,
14 ], [1, 34 ,
34 ,
14 ,
14 , 0], [1, 12 ,
12 ,
12 ,
12 , 0]
Taking convex hull of these spectra we obtain the full moment polytopewhich is described by 3 equalities and 1 inequality.
N = 3, r = 7
M = 8.
N = 4, r = 8
M = 10.
Murat Altunbulak Oxford 2016
![Page 76: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/76.jpg)
How it works?
Borland-Dennis System (N = 3, r = 6)
After the normalization we obtain the spectra λ̃
m λ̃1 [1, 1, 1, 0, 0, 0]2 [1, 1, 1, 0, 0, 0], [1, 12 ,
12 ,
12 ,
12 , 0]
3 [ 23 ,23 ,
23 ,
23 ,
13 ,
13 ], [1, 1, 1, 0, 0, 0], [1, 23 ,
23 ,
13 ,
13 , 0]
4 [ 12 ,12 ,
12 ,
12 ,
12 ,
12 ], [ 34 ,
34 ,
34 ,
14 ,
14 ,
14 ], [1, 1, 1, 0, 0, 0],
[ 34 ,34 ,
12 ,
12 ,
14 ,
14 ], [1, 34 ,
34 ,
14 ,
14 , 0], [1, 12 ,
12 ,
12 ,
12 , 0]
Taking convex hull of these spectra we obtain the full moment polytopewhich is described by 3 equalities and 1 inequality.
N = 3, r = 7
M = 8.
N = 4, r = 8
M = 10.Murat Altunbulak Oxford 2016
![Page 77: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/77.jpg)
How it works?
N = 3, r = 8
Using the above algorithm we manage to calculate symmetric powers upto M = 24. Resulting polytope was not the full moment polytope.That is, P in
24 6= Pout24 .
There was one problematic facet.To get rid of this, we resort to use a numerical minimization of the linearform obtained from the problematic facet over all particle densitymatrices.It turns out that the form attains its minimum at a single point.Adding this new point gives a polytope P whose all facets are covered bythe Main Theorem.Thus the polytope is the genuine moment polytope for ∧3H8 which isgiven by 31 independent inequalities.
Murat Altunbulak Oxford 2016
![Page 78: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/78.jpg)
How it works?
N = 3, r = 8
Using the above algorithm we manage to calculate symmetric powers upto M = 24. Resulting polytope was not the full moment polytope.
That is, P in24 6= Pout
24 .There was one problematic facet.To get rid of this, we resort to use a numerical minimization of the linearform obtained from the problematic facet over all particle densitymatrices.It turns out that the form attains its minimum at a single point.Adding this new point gives a polytope P whose all facets are covered bythe Main Theorem.Thus the polytope is the genuine moment polytope for ∧3H8 which isgiven by 31 independent inequalities.
Murat Altunbulak Oxford 2016
![Page 79: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/79.jpg)
How it works?
N = 3, r = 8
Using the above algorithm we manage to calculate symmetric powers upto M = 24. Resulting polytope was not the full moment polytope.That is, P in
24 6= Pout24 .
There was one problematic facet.To get rid of this, we resort to use a numerical minimization of the linearform obtained from the problematic facet over all particle densitymatrices.It turns out that the form attains its minimum at a single point.Adding this new point gives a polytope P whose all facets are covered bythe Main Theorem.Thus the polytope is the genuine moment polytope for ∧3H8 which isgiven by 31 independent inequalities.
Murat Altunbulak Oxford 2016
![Page 80: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/80.jpg)
How it works?
N = 3, r = 8
Using the above algorithm we manage to calculate symmetric powers upto M = 24. Resulting polytope was not the full moment polytope.That is, P in
24 6= Pout24 .
There was one problematic facet.
To get rid of this, we resort to use a numerical minimization of the linearform obtained from the problematic facet over all particle densitymatrices.It turns out that the form attains its minimum at a single point.Adding this new point gives a polytope P whose all facets are covered bythe Main Theorem.Thus the polytope is the genuine moment polytope for ∧3H8 which isgiven by 31 independent inequalities.
Murat Altunbulak Oxford 2016
![Page 81: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/81.jpg)
How it works?
N = 3, r = 8
Using the above algorithm we manage to calculate symmetric powers upto M = 24. Resulting polytope was not the full moment polytope.That is, P in
24 6= Pout24 .
There was one problematic facet.To get rid of this, we resort to use a numerical minimization of the linearform obtained from the problematic facet over all particle densitymatrices.
It turns out that the form attains its minimum at a single point.Adding this new point gives a polytope P whose all facets are covered bythe Main Theorem.Thus the polytope is the genuine moment polytope for ∧3H8 which isgiven by 31 independent inequalities.
Murat Altunbulak Oxford 2016
![Page 82: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/82.jpg)
How it works?
N = 3, r = 8
Using the above algorithm we manage to calculate symmetric powers upto M = 24. Resulting polytope was not the full moment polytope.That is, P in
24 6= Pout24 .
There was one problematic facet.To get rid of this, we resort to use a numerical minimization of the linearform obtained from the problematic facet over all particle densitymatrices.It turns out that the form attains its minimum at a single point.
Adding this new point gives a polytope P whose all facets are covered bythe Main Theorem.Thus the polytope is the genuine moment polytope for ∧3H8 which isgiven by 31 independent inequalities.
Murat Altunbulak Oxford 2016
![Page 83: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/83.jpg)
How it works?
N = 3, r = 8
Using the above algorithm we manage to calculate symmetric powers upto M = 24. Resulting polytope was not the full moment polytope.That is, P in
24 6= Pout24 .
There was one problematic facet.To get rid of this, we resort to use a numerical minimization of the linearform obtained from the problematic facet over all particle densitymatrices.It turns out that the form attains its minimum at a single point.Adding this new point gives a polytope P whose all facets are covered bythe Main Theorem.
Thus the polytope is the genuine moment polytope for ∧3H8 which isgiven by 31 independent inequalities.
Murat Altunbulak Oxford 2016
![Page 84: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/84.jpg)
How it works?
N = 3, r = 8
Using the above algorithm we manage to calculate symmetric powers upto M = 24. Resulting polytope was not the full moment polytope.That is, P in
24 6= Pout24 .
There was one problematic facet.To get rid of this, we resort to use a numerical minimization of the linearform obtained from the problematic facet over all particle densitymatrices.It turns out that the form attains its minimum at a single point.Adding this new point gives a polytope P whose all facets are covered bythe Main Theorem.Thus the polytope is the genuine moment polytope for ∧3H8 which isgiven by 31 independent inequalities.
Murat Altunbulak Oxford 2016
![Page 85: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/85.jpg)
Number of Constraints for systems of rank ≤ 10
r N Number of constraints7 3 48 3 318 4 159 3 529 4 60
10 3 9310 4 12510 5 161
Murat Altunbulak Oxford 2016
![Page 86: Calculation of Generalized Pauli Constraints · In terms of electron density matrix ˆ, Pauli principle amounts to h jˆj i 1 ()Specˆ 1 Modern Version (1926) Heisenberg-Dirac replaced](https://reader033.fdocuments.net/reader033/viewer/2022052809/6078d11bcb765b4a0d7e2775/html5/thumbnails/86.jpg)
Thank You for your attention!!!
Murat Altunbulak Oxford 2016