The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group,...

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The density matrix renormaliza2on group Adrian Feiguin

Transcript of The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group,...

Page 1: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Thedensitymatrixrenormaliza2ongroup

Adrian Feiguin

Page 2: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Sourcecode(PythonandC++)

h3p://www.github.com/afeiguin/h3p://www.github.com/afeiguin/comp-phys

ALPSlibrariesandcode:h3p://alps.comp-phys.org

Theselectures:

Page 3: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Someliterature-S.R.White:.Densitymatrixformula1onforquantumrenormaliza1ongroups,Phys.Rev.Le3.69,2863(1992)..Density-matrixalgorithmsforquantumrenormaliza1ongroups,Phys.Rev.B48,10345(1993).-U.Schollwöck.Thedensity-matrixrenormaliza1ongroup,Rev.Mod.Phys.77,259(2005).-KarenHallberg.DensityMatrixRenormaliza1on:AReviewoftheMethodanditsApplica1onsinTheoreYcalMethodsforStronglyCorrelatedElectrons,CRMSeriesinMathemaYcalPhysics,DavidSenechal,Andre-MarieTremblayandClaudeBourbonnais(eds.),Springer,NewYork,2003.NewTrendsinDensityMatrixRenormaliza1on,Adv.Phys.55,477(2006).-The“DMRGBOOK”:Density-MatrixRenormaliza1on-ANewNumericalMethodinPhysics:LecturesofaSeminarandWorkshopheldattheMax-Planck-Ins1tutfürPhysik...18th,1998(LectureNotesinPhysics)byIngoPeschel,XiaoqunWang,Ma3hiasKaulkeandKarenHallberg-R.NoackandS.Manmana:Diagonaliza1on-andNumericalRenormaliza1on-Group-BasedMethodsforInterac1ngQuantumSystemsProceedingsofthe"IX.TrainingCourseinthePhysicsofCorrelatedElectronSystemsandHigh-TcSuperconductors",VietrisulMare(Salerno,Italy,October2004)AIPConf.Proc.789,93-163(2005)-A.E.Feiguin:TheDensityMatrixRenormaliza1onGroupandits1me-dependentvariantsVietriLectureNotes,AIPConferenceProceedings1419,5(2011);h3ps://doi.org/10.1063/1.3667323-F.Verstraete,V.Murg&J.I.Cirac:Matrixproductstates,projectedentangledpairstates,andvariaYonalrenormalizaYongroupmethodsforquantumspinsystems,AdvancesinPhysics,57:2,143-224(2008)-U.Schollwock,Thedensity-matricrenormalizaYongroupintheageofmatricproductstates,AnnalsofPhysics326,96(2011)-FrankPollman’slecturenotes:EfficientNumericalSimulaYonsUsingMatrix-ProductStates

-RomanOrus:ApracYcalintroducYontotensornetworks:Matrixproductstatesandprojectedentangledpairstates,AnnalsofPhysics349(2014)117-158(2014)

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Briefhistoryandmilestones•  (1992)SteveWhiteintroducestheDMRG.•  (1995-…)DynamicalDMRG.(Hallberg,Ramaseshaetal,KuhnerandWhite,

Jeckelmann)•  (1995)Nishinointroducesthetransfer-matrixDMRG(TMRG)forclassicalsystems.•  (1996-97)Bursill,WangandXiang,Shibata,generalizetheTMRGtoquantum

problems.•  (1996)XiangadaptsDMRGtomomentumspace.•  (2001)ShibataandYoshiokastudyFQHsystems.•  (2004)VidalintroducestheTEBD.(Yme-evolvingblockdecimaYon)•  (2005)VerstraeteandCiracintroduceanalternaYvealgorithmforMPS’sand

explainproblemwithDMRGandPBC.•  (2006)WhiteandAEF,andDaley,Kollath,Schollwoeck,Vidalgeneralizetheideas

withinaDMRGframework:adapYvetDMRG.

…theDMRGhasbeenusedinavarietyoffieldsandcontexts,fromclassicalsystemstoquantumchemistry,tonuclearphysics…

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Singlepar2clevs.manybodypicture

4 configurations 4x4 matrix

EF

The state of the system is a “product state” of single particle states. We only need to solve the one-particle

problem.Think “Hydrogen atom”.

And similarly for the “down” electrons

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Singlepar2clevs.manybodypicture

16 configurations 16x16 matrix

The state of the system is “highly entangled”. It cannot be written as a “product state”, and the behavior of each electron is dictated by the behavior of the rest.(Notice that in some case Bethe Ansatz tells us that some many-body states can still be reduced to product states)

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Exact diagonalization “brute force” diagonalization of the Hamiltonian matrix.

…anythingyouwanttoknow…but…onlysmallsystems

H |x〉 = E |x〉 H : Hamiltonian operator |x〉 : eigenstate E : eigenvalue (ENERGY)

Schrödinger's Equation:

AllweneedtodoistopickabasisandwritetheHamiltonianmatrixinthatbasis

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Symmetries SH=HS

Reflections

Translations

D' = D / N

D' = D / 2

Particle number conservation => Ntotal Spin conservations => Sz

total

Spin reversal => |↑↓〉 ± |↓↑〉

|ψk〉 = (1/M) ∑iaki Ti |φ〉; aki =exp(ikxi)

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Block diagonalization

0

0 0

0

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EDExample:Heisenbergchain

Geometry:1D chain

Basis:

HHeis = J ∑<i,j> SizSj

z+ 1/2 (Si-Sj

++Si+Sj

-)

ModelHamiltonian:

|↑↓↑↓〉; |↓↑↓↑〉; |↑↑↓↓〉; |↓↑↑↓〉; |↓↓↑↑〉; |↑↓↓↑〉

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ApplyingtranslaYons:

|1〉=1/(2√2){(1+ ei2k )|↑↓↑↓〉+ eik(1+ei2k)|↓↑↓↑〉} |2〉=1/2{|↑↑↓↓〉+eik|↓↑↑↓〉+ei2k|↓↓↑↑〉+ei3k|↑↓↓↑〉}

TranslaYons

Withk=0,-π/2,π/2,π

k=0) |1〉=1/√2{|↑↓↑↓〉+|↓↑↓↑〉} |2〉=1/2{|↑↑↓↓〉+|↓↑↑↓〉+|↓↓↑↑〉+|↑↓↓↑〉}

k=-π/2) |2〉=1/2{|↑↑↓↓〉+e-iπ/2|↓↑↑↓〉-|↓↓↑↑〉+eiπ/2 |↑↓↓↑〉}

k=π/2) |2〉=1/2{|↑↑↓↓〉+eiπ/2|↓↑↑↓〉-|↓↓↑↑〉+e-iπ/2 |↑↓↓↑〉}

k=π) |1〉=1/√2{|↑↓↑↓〉-|↓↑↓↑〉} |2〉=1/2{|↑↑↓↓〉-|↓↑↑↓〉+|↓↓↑↑〉-|↑↓↓↑〉}

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Limita2ons:smalllaAces•  Hubbardmodel:20sitesathalffilling,10↑and10↓,D=20!(10!

10!)x20!(10!10!)=2.4e+10.AuersymmetriesD'=1.1e+8•  t-Jmodel(only|o〉, |↑〉 and|↓〉states):32siteswith4holes,

14↑and14↓,D=32!/(14!18!)x18!/(14!4!)=1.4e+12;D'=5.6e9•  Heisenbergmodel(only|↑〉 and|↓〉states):36sites,18↑and

18↓,D=36!/(18!18!)=9075135300;D'=D/(36x2x2x2x2)=1.5e6states

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Exact diag. is limited by system size… How can we overcome

this problem?

Po’ man’s solution: What about truncating the basis?

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“Classical”analogyImagecompressionalgorithms(e.g.Jpeg)

Wewanttoachieve“losslesscompression”…oratleastminimizethelossofinforma1on

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Idea 1: Truncated diagonalization

|gs〉 =∑ ai|xi〉

Usually, only a few important states possess most of the weight

, ∑ |ai|2 = 1

Error = 1-∑' |ai|2

Cuthere

Page 16: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Idea 2: Change of basis

Can we rotate our basis to one where the weights are more concentrated, to minimize the error?

|gs〉 =∑ ai|xi〉 , ∑ |ai|2 = 1 Error = 1-∑' |ai|

2

Cuthere Cuthere

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Whatdoesitmean“totruncatethebasis”

Ifwetruncate

ThistransformaYonisnolongerunitary,doesnotpreservenorm->lossofinformaYon

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Thecaseofspins The two-site basis is given by the states

|σσ’〉 ={|↑↑〉;|↑↓〉;|↓↑〉; |↓↓〉}

We can easily diagonalize the Hamiltonian by rotating with the matrix:

That yields the eigenstates:

Page 19: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Thecaseofspins…

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NumericalRenormaliza2onGroup

Page 21: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Let’sconsiderthe1dHeisenbergmodel

( )∑∑ ++

−−+

+++ ++=⋅=

iiiii

zi

zi

iii SSSSSSSSH 1111 2

1!!

⎟⎟⎠

⎞⎜⎜⎝

⎛=⎟⎟

⎞⎜⎜⎝

⎛=⎟⎟

⎞⎜⎜⎝

−= −+

1000

;0100

;2/10

02/1000 SSS z

Forasinglesite,theoperatormatricesare:

WealsoneedtodefinetheidenYtyonablockoflsites

22 dimensions with ;10

01ll

lI ×⎟⎟⎟

⎜⎜⎜

= !

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BuildingtheHamiltonianalaNRG

+−−+ ⊗+⊗+⊗= 0000002 21

21 SSSSSSH zz

1 2

ll-1

32 ⎥⎦

⎤⎢⎣

⎡ ⊗+⊗+⊗⊗+⊗= +−−+0000001123 2

121 SSSSSSIIHH zz

221 HIIHH llll ⊗+⊗=→ −−

Thisrecursionwillgeneratea2lx2lHamiltonianmatrixthatwecaneasilydiagonalize

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Anotherwaytoputit…

ll-1

( ) ( ) ( )+−

−−+

−−−

+−−

−+−−−

+−−+−−

⊗+⊗+⊗+⊗=

⊗⊗+⊗⊗+⊗⊗+⊗=

⎥⎦

⎤⎢⎣

⎡ ⊗+⊗+⊗⊗+⊗=

01010111

00210200211

000000211

21

21

21

21

21

21

SSSSSSIH

SSISSISSIIH

SSSSSSIIHH

llzz

ll

llzz

ll

zzlll

01 OIO ll ⊗= −with

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Addingasinglesitetotheblock

1+lαlα

1+ls

BeforetruncaYngwebuildthenewbasisas:

11 ++ ⊗= lll sαα

AndtheHamiltonianforthenewblockas

...'0,01,1, +⊗+⊗+⊗=+ OOHIIHH lLllLlL

01, OIO llL ⊗= −with

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|ψ〉 = ∑ijψij|i〉| j〉

Dim=2L

Dimensionoftheblockgrowsexponen2ally

Idea 3: Density Matrix Renormalization Group S.R. White, Phys. Rev. Lett. 69, 2863(1992), Phys. Rev. B 48, 10345 (1993)

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BlockdecimaYon

Dim=2NDim=m

constant

|ψ〉 = ∑ijψij|i〉| j〉

Page 27: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Thedensitymatrixprojec2on

Universe

system

|i〉environment

| j〉

We need to find the transformation

that minimizes the distance

S=||ψ'〉 -|ψ〉|2

|ψ〉 = ∑ijψij|i〉| j〉 |ψ'〉 = ∑mαjaαj|α〉| j〉

Solution: The optimal states are the eigenvectors of the reduced density matrix

ρii' = ∑jψ*ijψi'j Tr ρ = 1

with the m largest eigenvalues ωα

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Understandingthedensity-matrixprojecYon

∑=ij

BAijABjiψψ

∑==→

=

jjiijAAAiiA

ABABBA

ii *'' ')(

tr

ψψρρ

ψψρThereduceddensitymatrixisdefinedas:

Universe

system

|i〉environment

| j〉RegionA RegionB

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ProperYesofthedensitymatrixψψρ

ABABBA tr=

•  HermiYan->eigenvaluesarereal•  Eigenvaluesarenon-negaYve•  Thetraceequalstounity->TrρA=1•  Eigenvectorsformanorthonormalbasis.

1 and 0 with ; =≥= ∑∑α

ααα

α ωωααωρAAA

Page 30: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

ThesingularvaluedecomposiYon(SVD)Consideramatrix

ψij= dimA

dimB

WecandecomposeitintotheproductofthreematricesU,D,V:ψ =UDV†

•  Uisa(dimAxdimB)matrixwithorthonormalcolumns->UU†=1;U=U†•  Disa(dimBxdimB)diagonalmatrixwithnon-negaYveelementsλα•  Visa(dimBxdimB)unitarymatrix->VV†=1

= xxψ U D V

(wearechoosingdimB<dimAforconvenience)

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( )

( ) ( )

∑∑ ∑∑

∑∑

∑∑

=→

=⎟⎟⎠

⎞⎜⎜⎝

⎛⎟⎠

⎞⎜⎝

⎛=

=

==

B

BAAB

B

BA

B

jBj

iAi

ij

B

BAjiAB

B

ji

B

jt

iij

jViU

jiVU

VUVU

dim

dimdim*

dim*

dim*

dim

αα

αα

αααα

αααα

αααα

αααα

ααλψ

αλαλ

λψ

λλψ

{ }{ } l!orthonorma are , bases theHereBA

αα

Thisisalsocalledthe“SchmidtdecomposiYon”ofthestate

Page 32: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

TheSVDandthedensitymatrix

)dim,min(dim with BA

r

BAABr ==∑

αα ααλψ

Ingeneral:

IntheSchmidtbasis,thereduceddensitymatrixis

=

==

r

BBB

r

AAABABBA

αα

αα

ααλρ

ααλψψρ

2

2

and

tr

•  Thesingularvaluesaretheeigenvaluesofthereducedd.m.squaredωi=λi 2

•  Thetworeduceddensitymatricessharethespectrum•  thesingularvectorsaretheeigenvectorsofthedensitymatrix.

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OpYmizingthewave-funcYon

S=||ψ'〉 -|ψ〉|2

Wewanttominimizethedistancebetweenthetwostates

where|ψ〉istheactualgroundstate,and|ψ’〉isthevariaYonalapproximaYonauerrotaYngtoanewbasisandtruncaYng

|ψ'〉 = ∑mαjaαj|α〉| j〉

WereformulatethequesYonas:Givenamatrixψ ,whatistheopYmalmatrixψ’withfixedrankrthatminimizestheFrobeniusdistancebetweenthetwomatrices.Itturnout,thisisawellknownproblem,calledthe“lowrankmatrixapproximaYon”or“pricipalcomponentapproximaYon”(PCA)inmachinelearning.Ifweordertheeigenvaluesofthedensitymatrixindescendingorderω1, ω2,…,ωm,…, ωrweobtain

S=||ψ'〉 -|ψ〉|2 = ∑+

r

mi

1ω TruncaYonerror!

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DMRG:TheAlgorithmHowdowebuildthereducedbasisofstates?

Wegrowourbasissystema2cally,addingsitestooursystemateachstep,andusingthedensitymatrixprojec2ontotruncate

Page 35: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

2) We diagonalize the system and obtain the ground state |gs〉=∑ψ1234|α1〉|s2〉|s3〉|β4〉

3) We calculate the reduced density matrix ρ for blocks 1-2 and 3-4.

4) We diagonalize ρ obtaining the eigenvectors and eigenvalues ωi

1) We start from a small superblock with 4 sites/blocks, each with a dimension mi , small enough to be easily diagonalized

1 2 3 4 m1

H1

The Algorithm

∑=43

*34'2'1123421121 ''

β

ψψαραs

ss

Page 36: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

5) We add a new site to blocks 1 and 4, expanding the basis for each block to m'1 = m m2 and m'4 = m3 m

m2 m m'1=m m2

7) We repeat starting from 2) replacing H1 by H'1 and H4 by H'4

1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4

6) We rotate the Hamiltonian and operators to the new basis keeping the m states with larger eigenvalues (notice that we no longer are in the occupation number representation)

Page 37: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

We add one site at a time, until we reach the desired system size

1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4

Thefinitesizealgorithm

Page 38: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4 1 2 3 4

We sweep from left to right We sweep from right to left

Thefinitesizealgorithm

…Until we converge

Page 39: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Finite-sizeDMRGFlowchart

Page 40: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

The discarded weight 1- ∑mα=1ωα measures

the accuracy of the truncation to m states

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Observa2ons•  SweepingisessenYaltoachieveconvergence•  Runthefinite-sizeDMRGandextrapolatetothethermodynamiclimit.

•  Foreachsystemsize,extrapolatetheresultswiththenumberofstatesm,orfixthetruncaYonerrorbelowcertaintolerance.

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DensityMatrixRenormaliza2onGroup

Avaria2onalmethodwithouta-prioriassump2onsaboutthephysics.

• Similarcapabili1esasexactdiagonaliza1on.

• Cancalculateproper1esofverylargesystems(1Dandquasi-2D)withunprecedentedaccuracy.

• Resultsarevaria1onal,but“quasi-exact”:Accuracyisfinite,butundercontrol.

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AdvantagesoftheDMRG

•  DMRGisveryversaYle,andeasytoadapttocomplexgeometriesandHamiltonians.

•  Canbeusedtostudymodelsofspins,bosons,orfermions.

•  Generalandreusablecode:Asingleprogramcanbeusedtorunarbitrarymodelswithoutchangingasingleline(e.g.ALPSDMRG)

•  Symmetriesareeasytoimplement.

Page 44: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Limita2onsoftheDMRG

•  DMRGisthemethodofchoicein1dandquasi-1dsystems,butitislessefficientinhigherdimensions.

•  Problemswith(i)criYcalsystems,(ii)longrangeinteracYons,and(iii)periodicboundarycondiYons.

•  TheselimitaYonsaredueto:–  ThestructureofthevariaYonalwavefuncYonusedbytheDMRG(theMPSansatz).

–  Entanglemententropyfollowsarealaw.

Page 45: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

TechnicaliYes…Addingasinglesitetotheblock

1+lαlα

1+ls

BeforetruncaYngwebuildthenewbasisas:

11 ++ ⊗= lll sαα

AndtheHamiltonianforthenewblockas

...'0,01,1, +⊗+⊗+⊗=+ OOHIIHH lLllLlL

01, OIO llL ⊗= −with

Page 46: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

..andfortherightblock

BeforetruncaYngwebuildthenewbasisas:

433 +++ ⊗= lll s ββ

AndtheHamiltonianforthenewblockas

...' 4,0)4(04,13, +⊗+⊗+⊗= ++−++ lRlLlRlR OOIHHIH

3+lβ4+lβ

3+ls

)1(0, +−⊗= lLlR IOOwith

Page 47: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

PuzngeverythingtogethertobuildtheHamiltonian…

...' 3,1,

3,1,3,1,

+⊗+

⊗+⊗=

++

++++

lRlL

lRlLlRlL

OOHIIHH

1+lα 3+lβ

Page 48: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Trunca2onWhen we add a site to the left block we represent the new basis states as:

( )∑∑+

++

+

++

++++ ⊗=⊗=ll

lllll s

llslL

sllllll sUss

ααα

α

ααααα,

1,1

,1111

111

1

1+lαlα

1+ls

Similarly for the right block:

( )∑∑++

+++

++

+++

++++++ ⊗=⊗=43

34343 ,

43,3

,433433

lllll

ll slls

lR

sllllll sUss

βββ

β

βββββ

3+lβ4+lβ

3+ls

Page 49: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

MeasuringobservablesSupposewehaveachainandwewanttomeasureacorrelaYonbetweensitesiandj

iO jO'

i j

WehavetwoopYons:1.  MeasurethecorrelaYonbystoringthecompositeoperatorinablock2.  Measurewhenthetwooperatorsareonseparateblocks

Weshallgoforop2on(2)forthemoment:simplerandmoreefficient

Page 50: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Operatorsonseparateblocks

iO jO'ˆ

i j

WeonlymeasurewhenwehavethefollowingsituaYon:

Then,itiseasytoseethat:

ββααψψ

αββαψψ

ψψ

βααβαββα

βααβαββα

ji

ji

jiji

OO

OO

OOOO

'''

'''

''

'',

*''

'',

*''

=

=

==

Wecannotdothisifthetwooperatorsareinthesameblock!!!

Page 51: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

OperatorsonthesameblockiO jO'ˆ

i j

Weneedtopropagatetheproductoperatorintotheblock,thesamewayaswedofortheHamiltonian

Doneverdothis:

ααααψψ

ψψ

ααβαββα ji

jiji

OO

OOOO

'''

''

',

*'∑=

≠=

Page 52: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Targe2ngstatesinDMRG

If we target the ground state only, we cannot expect to have a good representation of excited states (dynamics).

If the error is strictly controlled by the DMRG truncation error, we say that the algorithm is “quasiexact”. Non quasiexact algorithms seem to be the source of almost all DMRG “mistakes”. For instance, the infinite system algorithm applied to finite systems is not quasiexact.

Our DMRG basis is only guaranteed to represent targeted states, and those only after enough sweeps!

Page 53: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Excitedstates

gsgsHHH Λ+=→ '

b)AteachstepoftheDMRGsweep,targetthegroundstate,andthegroundstateofthemodifiedHamiltonian:

FortargeYngthetwostates,weusethedensitymatrix:

1121

21

+= gsgsρ

a)Ifweusequantumnumbers,wecancalculatethegroundstatesindifferentsectors,forinstanceS=0,andS=1,toobtainthespingap

Page 54: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

2DGeneraliza2on

Page 55: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

WhydoestheDMRGwork???ωα

α

good!

bad!

Inotherwords:whatmakesthedensitymatrixeigenvaluesbehavesonicely?

Page 56: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

EntanglementWesaythatatwoquantumsystemsAandBare“entangled”whenwecannotdescribethewavefuncYonasaproductstateofawavefuncYonforsystemA,andawavefuncYonforasystemBForinstance,letusassumewehavetwospins,andwriteastatesuchas:

|ψ〉 =|↑↓〉 + |↓↑〉 + |↑↑〉 + |↓↓〉

Wecanreadilyseethatthisisequivalentto:

|ψ〉 =(|↑〉+|↓〉)⊗(|↑〉+|↓〉)=|↑〉x ⊗ |↓〉x ->Thetwospinsarenotentangled!Thetwosubsystemscarryinforma2on

independentlyInstead,thisstate: |ψ〉 =|↑↓〉 + |↓↑〉

is“maximallyentangled”.ThestateofsubsystemAhasALLthe

informa2onaboutthestateofsubsystemB

Page 57: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

TheSchmidtdecomposiYon

Universe

system

|i〉environment

| j〉

∑=ij

BAijABjiψψ

WeassumethebasisfortheleusubsystemhasdimensiondimA,andtheright,dimB.ThatmeansthatwehavedimAxdimBcoefficients.WegobacktotheoriginalDMRGpremise:Canwesimplifythisstatebychangingtoanewbasis?(whatdowemeanwith“simplifying”,anyway?)

Page 58: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

TheSchmidtdecomposiYonWehaveseenthatthroughaSVDdecomposiYon,wecanrewirethestateas:

∑=r

BAABα

α ααλψ

Where

lorthonorma are ; and 0 );dim,min(dimBABAr ααλα ≥=

NoYcethatiftheSchmidtrankr=1,thenthewave-funcYonreducestoaproductstate,andwehave“disentangled”thetwosubsystems.

AuertheSchmidtdecomposiYon,thereduceddensitymatricesforthetwosubsystemsread:

∑=r

BABABAα

α ααλρ//

2/

Page 59: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

TheSchmidtdecomposiYon,entanglementandDMRG

ItisclearthattheefficiencyofDMRGwillbedeterminedbythespectrumofthedensitymatrices(the“entanglementspectrum”),whicharerelatedtotheSchmidtcoefficients:•  Ifthecoefficientsdecayveryfast(exponenYally,forinstance),thenweintroduceveryli3leerrorbydiscardingthesmallerones.

•  Fewcoefficientsmeanlessentanglement.Intheextremecaseofasinglenon-zerocoefficient,thewavefuncYonisaproductstateanditcompletelydisentangled.

•  NRGminimizestheenergy…DMRGconcentratesentanglementinafewstates.Thetrickistodisentanglethequantummanybodystate!

Page 60: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

QuanYfyingentanglementIngeneral,wewritethestateofabiparYtesystemas:

∑=ij

ij jiψψ

Wesawpreviouslythatwecanpickandorthonormalbasisfor“leu”and“right”systemssuchthat

∑=α

α ααλψ RL

Wedefinethe“vonNeumannentanglemententropy”as:

22 log αα

α λλ∑−=SOr,intermsofthereduceddensitymatrix:

( )LLLLL S ρρααλρα

α logTr2 −=→=∑

Page 61: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

EntanglemententropyLetusgobacktothestate:

|ψ〉 =|↑↓〉 + |↓↑〉

⎟⎟⎠

⎞⎜⎜⎝

⎛=

2/1002/1

Weobtainthereduceddensitymatrixforthefirstspin,bytracingoverthesecondspin(andauernormalizing):

Wesaythatthestateis“maximallyentangled”whenthereduceddensitymatrixispropor2onaltotheiden2ty.

2log21log

21

21log

21

=−−=S

Page 62: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Entanglemententropy•  Ifthestateisaproductstate:

{ } 0,...0,0,1 =→=→= SwRL αααψ

•  Ifthestatemaximallyentangled,allthewαareequal

{ } DSDDDw log,...1,1,1 =→=→ α

whereDis

{ }RL HHD dim,dimmin=

Page 63: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Arealaw:IntuiYvepictureConsideravalencebondsolidin2D

singlet

2logcut) bonds of(#2log LS ≈×=

TheentanglemententropyisproporYonaltotheareaoftheboundaryseparaYngbothregions.Thisistheprototypicalbehavioringappedsystems.NoYcethatthisimpliesthattheentropyin1DisindependentofthesizeoftheparYYon

Page 64: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

CriYcalsystemsin1Dcisthe“centralcharge”ofthesystem,ameasureofthenumberofgaplessmodes

Page 65: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

EntropyandDMRGThenumberofstatesthatweneedtokeepisrelatedtotheentanglemententropy:

Sm exp≈

•  Gappedsystemin1D:m=const.•  CriYcalsystemin1D:m=Lα•  Gappedsystemin2D:m=exp(L)•  In2Dingeneral,mostsystemsobeythearealaw(notfreefermions,or

fermionicsystemswitha1DFermisurface,forinstance)…•  PeriodicboundarycondiYonsin1D:twicethearea->m2

Page 66: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Thewave-func2ontransforma2onBefore the transformation, the superblock state is written as:

∑+++

++++++ ⊗⊗⊗=321 ,,,

321321llll ss

llllllll ssssβα

βαψβαψ

1+ls

After the transformation, we add a site to the left block, and we “spit out” one from the right block

∑ ≈l

llα

αα 1

3+lβ

2+ls

∑++++

++++++++ ⊗⊗⊗=4321 ,,,

43214321llll ss

llllllll ssssβα

βαψβαψ

After some algebra, and assuming , one readily obtains:

∑++

++++++++++++ ≈31 ,,

343321114321lll s

llllllllllllll ssssssβα

ββψβαααψβα

Page 67: The density matrix renormalization group · 2018-02-08 · The density-matrix renormaliza1on group, Rev. Mod. Phys. 77, 259 (2005). -Karen Hallberg . Density Matrix Renormaliza1on:

Whathaveweleuout?

…ExploiYngquantumnumbers