Proposal for ESF Research Networking Programme (PESC)

Advanced Concepts in ab-initio Simulations of Materials

Acronym: Psi-k

Principal Applicants:

Nieminen, Risto Tel: +358-9-451 3105Department of Applied Physics E-mail: Risto.Nieminen@hut.fiHelsinki University of Technology FIN-02015 TKKFinland Dederichs, Peter H. (contact person) Tel: +49 2461 61 4351Institut für Festkörperforschung E-mail: p.h.dederichs@fz-juelich.de Forschungszentrum Jülich GmbHD-52425 Jülich, GermanyReining, Lucia Tel : +33 1 69334553Laboratoire des Solides Irradies lucia.reining@polytechnique.frEcole Polytechnique91128 Palaiseau, France

Keywords: ab-initio calculations, density-functional theory, materials sciences

Abstract:The project concerns the rapidly developing field of ab-initio calculations, which allow parameter free calculations of real materials at the atomic level, applicable to all condensed matter systems. Such simulations are now an indispensable part of materials science, a methodology in which Europe is now the leader worldwide. The progress over the last 20 years is largely due to the success of density-functional theory (DFT). But materials science has now developed to a point where ground-state and excitation energies and other properties must be predicted with even higher accuracy for larger and ever more complex systems, beyond the limit of present methodology. Therefore the present project aims at new concepts and ideas to bring the field forward, with more accurate, powerful and efficient methods. One part is devoted to obtain more accurate total energies and excitation energies, requiring an improved description of electronic correlations and including methods based e.g. on improved functionals, quantum chemistry methods for solids and Quantum Monte Carlo. The second, equally important part is connected with the description of larger systems and more complex materials and processes, including e.g. N-scaling and multi-scale methods. The third part considers methodology challenges arising for specific materials, like e.g. structure optimisation methods for alloys, or Keldysh formalism for transport on nanoscale. The proposal is a concerted effort from among members of the European Psi-k community for electronic structure calculations and represents a smaller, but very important part of the broader activities of Psi-k. The project includes a series of method-oriented workshops, some conferences including a methodology-conference and a large final dissemination conference, exchange visits and a training program with graduate schools, hands-on tutorials and summer schools. The main aim is to go beyond present state-of-the-art density functional methods and to maintain and enhance the European lead in the ab-initio field.

Previous Application to ESF:

ESF Programme “Towards Atomistic Materials Design”, 2003-2007 Status of Relevant Research

“First principles“ or “ab-initio“ electronic structure calculations refer to atomistic calculations based on density-functional theory (DFT), which allows quantum mechanical calculations for interacting electrons be performed without adjustable parameters, i.e. “ab-initio”. This field is rapidly growing and focuses on the understanding of real materials and the design of new materials with superior properties and functionalities. The calculations can be applied to all condensed matter systems, ranging from metals, semiconductors and insulators to complicated nanostructures, to materials in the Earth’s core or to biological systems such as proteins. Common to them all is the same powerful, but demanding methodology. Due to the steady advance of computers and computational methods, such 'computer experiments' become increasingly important because they allow one to look at processes in materials at the atomic level beyond the power of laboratory observation, often allowing a unique interpretation of experiments. In other cases they may replace experiments that are expensive or time consuming. Ab-initio calculations and atom-scale simulations are now an indispensable part of materials science.

To show the importance and growth of this field, we give some numbers from a literature search on ISI-Web of Science (keywords “ab-initio”, “first principles” and “density functional”). Listed are about 14.000 publications in 2008, compared with about 2000 in 1992, a growth by a factor of 7. Moreover Europe is leading worldwide (with 5900 papers in 2008, about 60 % more than USA), largely due to the intense collaborations in Europe. Also the computer codes developed by European scientists are far superior to codes developed in other parts of the world.

Looking back at the trends of the field in the last 10 years one observation is particularly striking and important: This concerns the new diversity of scientific questions which are now being addressed by electronic structure calculations and which concern both bulk and nanoscale materials and processes. This includes, for instance, extensive work on quantum dots, rings and other semiconductor nanostructures. Another important topic is magnetism and spintronics, where computational methods are making a strong contribution. This particularly concerns new materials such as molecular magnets, multiferroics and especially novel magnetic nanostructures for spintronics. Nanostructures at surfaces, growth of self-assembled molecular monolayers for applications ranging from corrosion protection to molecular electronics, surface catalysis, even nanomechanical phenomena and friction: there is a nearly endless list of problems related to nanostructures and surfaces , which are now in the range of ab-initio calculations. Ab-initio calculations also now contribute to fields such as biophysics, biochemistry and geosciences.

The present proposal is submitted by leading scientists of the European Psi-k community (http://psi-k.dl.ac.uk), the umbrella Network for Electronic Structure Calculations in Europe, which exists since 16 years and is largely responsible for the European lead in the field. This Network was supported from 2003-2007 by the European Science Foundation through the ESF Programme “Towards Atomistic Materials Design”. The performance of this Network was outstanding, e.g. the Rapporteur of PESC characterized the Network in his Final Review as “by far the most successful of all ESF Network Programmes”.

Scientific Context, Objectives and Envisaged Achievements

The central focus of the previous ESF-Programme “Towards Atomistic Materials Design (Psi-k)” was the application of density-functional methods to problems in all fields of materials and nano-sciences. In contrast to this the new network will focus on new ideas and new concepts in ab-initio calculations, which aim at substantially

improving the present methodology and go beyond state of the art DFT methods. The future success of our field will very much depend on the availability of more accurate total energies, more accurate activation energies and reaction energies with chemical accuracy, as well as on reliable excitation energies for comparison with experiments and for understanding the response of the materials. These tasks are addressed in Sect. A below. In Sect. B we discuss the need to be able to calculate larger and more complex systems, to invent realistic algorithms, which scale only linearly with the number of particles, and last, but not least to be able to perform multi-scale calculations both in space and in time. Finally Sect. C shows that different application fields exhibit their own challenging tasks, like the development of global structure optimisation, application of Keldysh Green Function formalism for transport, or understanding and predicting superconductivity in nanoscale systems. All these are most important challenges for future electronic structure calculations and represent the central topic of this proposal.

Our proposal is “methodology-oriented” – but this should not be confused with code development, since it aims, on a higher scientific level, towards new methods for, e.g., solving the one-particle Schrödinger equation, attacking the many-body interactions or treating the multi-scale problems. These new methods might lead in the next 5-10 years to new and much improved codes available for the users. Thus the present proposal builds on the success of DFT, but aims at extending and improving the methodology as well as merging different approaches. In the following we identify a large series of important challenging projects, which are numbered as P1, P2,...in the text. All these methodology projects represent a subset of the activities of the Psi-k Network, being of particular importance for the future of our field.

A. More accurate Total Energies and Excitation Energies

Improved Functionals: Due to limitations of LDA we have witnessed a long but only partially successful search for improved exchange-correlation functionals “beyond LDA”. At present hybrid functionals, consisting of an admixture of exact exchange (around 25 %) to a (semi) local functional are strongly investigated. They lead to very good results for molecules and insulating materials, but fail for metals. Thus hybrid functionals giving also good results for metals are urgently needed (P1). Some progress has also been achieved for the description of van der Waals interactions, but the simultaneous account of van der Waals interactions and covalent and metallic bonding is still a long way off (P2). The optimised potential method (OPM) transforms the exact exchange into a DFT scheme with a local potential. The implicit form of the functional represents major difficulties, and only recently the first encouraging results based on full-potential methods have been obtained. It would be a major step forward to improve these “exact exchange” calculations by a compatible correlation energy, given by the random phase approximation (RPA), allowing for the seamless description of weak and strong bonding interactions at reasonable cost (P3).

Time-dependent Density Functional Theory (TD-DFT) allows the description of molecules and condensed matter under the influence of time-dependent electromagnetic fields. It is the only available ab-initio method for the time-resolved description of light-induced processes in nanostructures, biomolecules and extended systems and shows a good balance between the accuracy which it provides and the computational load that it requires. Therefore the numbers of papers in the field are growing strongly, similar to the growth in the number of DFT papers 20 years ago. The ability to describe time-dependent processes leads to many new challenges: non-adiabatic molecular dynamics (P4), van der Waals interactions (P2), development of new TD functionals coping with memory and non-locality effects (P5), applications to biological systems (chromophores), time-dependent transport on the nanoscale (P6), etc. Since TD DFT codes like OCTOPUS or GPAW can be well parallelized, the field is expected to strongly profit from the new supercomputers with massive parallelization.

Many Body Perturbation Theory (MBPT) - GW and Bethe-Salpeter Equation: The GW approximation, based on a first order perturbation approach in W for the self-energy, is designed for materials with weak to medium electron correlation strength. While first ab initio GW calculations appeared already long ago, only in recent years has it been realized that LDA results used as the starting point to evaluate GW non-self-consistently can lead to very large errors. It appears that calculations with hybrid functionals, LDA+U or self-consistent static GW can give much better results but it is necessary to research and understand better what works when and why. Also in order to obtain optical spectra in the context of MBPT, vertex corrections in the polarizability have to be included routinely by solving the Bethe-Salpeter equation (P7). Beyond GW, for systems with strong local correlations, a spin dependent T-matrix has to be calculated. Such work might strongly increase the importance of these MBPT calculations, e.g. for magnetic systems(P8). Among the next challenges are reliable calculations of total energies (P9).

Quantum Chemistry Methods for Solids: Classical quantum chemistry methods, such as the coupled cluster (CC) approach, are now firmly established as a computational paradigm in Quantum Chemistry and can routinely reach chemical precision for small molecules containing light atoms. Due to their unfavourable scaling with system size their application to solid state systems is, however, difficult. The adaptation of algorithms to massively parallel computers, as well as, inclusion of locality principles in the exchange and correlation should allow the modelling of realistic solid state and surface science problems (P10). Furthermore approximations to the CC approach lead to approximate expressions for the correlation energy (e.g. RPA, P3 above) linking Quantum Chemistry methods to many-body perturbation theory (see above) used in the Physics community. Merging the expertise of both communities will pave the way towards new efficient wave function based methods for extended systems (P11).

Quantum Monte Carlo: The QMC method most often applied to real materials is diffusion Monte Carlo (DMC). In small systems, DMC total energies are normally more accurate than those obtained using full configuration interaction (CI) calculations with the largest practical bases; in large systems, DMC provides the most accurate total energies available. The high cost of DMC (typically 1,000-10,000 times that of DFT) has limited its popularity until recently, but DMC is naturally parallel and is one of the very few techniques that should run well on the computers of the near future, consisting of tens or hundreds of thousands of nodes, each running hundreds of threads (P12). Following recent advances in the accurate calculation of forces in DMC, and given the increasing prevalence of highly parallel computer hardware, the dream of DMC-based quantum molecular dynamics simulation might become reality (P13). Such simulations could have a very strong impact on computational materials science.

Dynamical Mean Field Theory (DMFT) represents another route “beyond LDA”. The combined LDA+DMFT scheme has led to a quantitative description of the excitations in a number of correlated materials, from transition metal oxides to f-electron systems. New Monte Carlo algorithms, leading to increased efficiency in solving the dynamical mean field equations, are currently being developed and implemented. Their use in electronic structure calculations, which has just started, can be expected to revolutionize the field, in that more complex systems become accessible to theory. Non-local corrections to single-site DMFT, such as cluster-DMFT (CDMFT), can then be included within the LDA+DMFT framework. Few works using LDA+CDMFT have been carried out so far, being either restricted to one orbital or only two sites. Nevertheless, they already find qualitatively important features even in simple transition metal oxides. Thus we can expect a major leap forward from new algorithmic and computational concepts (P14). Another important advance would consist in merging the GW method for weak and longer ranged correlations with the DMFT for strong local correlations (P15). Also DMFT calculations based on the results of advanced functionals like hybrids, OPM, could lead to considerable progress.

B. Larger and More Complex Systems

O(N) Methods: With his principle of the “nearsightedness“ of quantum mechanics, Nobel laureate Walter Kohn reformulated DFT so that its computational cost scales linearly with the number of atoms (N), and not as the cube of the number of atoms (the usual scaling of DFT calculations). Implementing this idea would allow DFT calculations to be extended to significantly larger systems. However, developing such O(N) methods has proved extremely hard and only a few codes (e.g. ONETEP, SIESTA, CONQUEST) have emerged. We need to significantly enrich the functionality of such codes with O(N) implementation of more accurate functionals with non-local exchange and dispersion interactions, TD-DFT, and also wavefunction-based approaches such MP2 (P16). With these tools we will be able to tackle larger length-scale problems with dramatic improvements in accuracy. An important challenge for the future are N-scaling methods for metals, for which new and fresh ideas like Fermi operator expansion or real space multi-grid methods might lead to a favourable scaling (P17).

Multi-scale Methods: A vast range of materials properties and functions requires a comprehensive modeling that extends up to macroscopic length. Even with N-scaling methods available, a multi-scale strategy is required since an increase of the number of particles by an order of magnitude changes the length-scale by only a factor 2. Multiscale approaches will also be needed to extend the time-scales accessible to ab-initio simulations. Such multiscale techniques have to be adapted to the nature of the problem. For example, kinetic Monte Carlo (kMC) simulations can be used to model catalytic processes with many different competing chemical reactions. The process parameters used in the kMC simulations have be determined by ab-initio calculations, and this will permit to transport their accuracy to simulations at realistic thermochemical conditions and at extended length and time-scales(P18). Similarly, ab-initio calculations can be linked to force-field molecular dynamics simulations to describe, e.g. the propagation of a crack in a metal or semiconductor – the challenging point is to improve “on the fly” the force field in the region of the crack tip (P19). A similar strategy can also be used to improve the accuracy of micromagnetic simulations, i.e. calculating the exchange coupling constants “on the fly”.

C. Methodology Challenges Arising from Specific Materials

Biological Systems: 1) The key role of fluorescence in cell biology is shown by last year's Nobel Prize in Chemistry, awarded for the use of a fluorescent proteins for tagging complex processes. Predicting quantitatively optical properties of biomolecules allow to determine structural facets of biomolecules and of processes such as fibrillation in neurodegenerative diseases. In this respect, improvements in TDDFT and use of GW and Bethe Salpeter methods are crucial (see above). 2) Most biologically and pharmacologically interesting processes in the cell (e.g. enzymatic reactions, drug binding to receptors) occur on a ms time scale or longer and out of equilibrium. Advanced statistical mechanics approaches are here required (P20). 3) Weak interactions (such as H-bonds, dispersion and metal ion-donor atom interactions) govern molecular recognition, yet their description may be poor in current DFT implementations. Developing novel exchange-correlation functionals together with RPA correlation terms may help to describe these interactions more accurately (P3).

Alloys and Topologically Disordered Materials: Increasing demands in theoretical understanding of more and more realistic materials (nano-clusters, amorphous phases, quasicrystals, non-commensurate structures, alloy surfaces) and materials phenomena (radiation damage, hydrogen storage, ion conductivity, brittleness, hardness) require a development of novel, more efficient techniques for solving the electronic structure problem to increase the length scale for the simulations. A clear necessity to include the finite temperature effects require new efficient sampling

strategies to compute thermodynamically averaged quantities by means of ab initio molecular dynamics, e.g. thermodynamic integration or umbrella sampling (P21), development of global structure optimization tools suitable for complex systems (P22), as well as development of multi-scale modeling that connect DFT with meso- and macroscopic concepts in thermodynamics or continuum elastic theory as in P18, P19.

Catalysis: Our current wealth is largely based on the access to cheap fossil fuels. This era is coming to an end, arguably making the development of sustainable energy solutions the most important scientific/technical challenge of our time. Catalysis will be central in addressing this challenge, and in converting the essentially unlimited influx of energy from the sun into useful chemically stored fuels through catalytic, electrocatalytic, and photocatalytic processes. Computational design of solid catalysts have been demonstrated in a few test cases, but in order to carry out systematic computational design of electrocatalysts and photocatalysts, the methodology has to be established for describing electron transfer processes at surfaces in solid or liquid electrolytes, for photo-absorption and charge separation in extended solids, and for electronic localization in insulators (P23). Developing improved handles on the errors in the electronic structure description (e.g. Bayesian Error Estimation) may also prove critical (P24).

Semiconductors and Insulators: Semiconducting and insulating materials are the basis of our information technology. With miniaturisation now reaching the nanometer scales, semiconductor and insulator materials open up new possibilities for functionalisation, for example as quantum dots, quantum wires and heterostructures. Atomic-scale modelling plays a crucial role, but until recently its impact was limited because of the serious underestimation of the band gaps within DFT. With the application of hybrid functionals and many-body perturbation theory, this problem has now been overcome, opening the route towards truly predictive band-gap engineering (P25). In this area there are electronic and optical properties of complex oxides, such as ferroelectric perovskites, transparent conductors and new gate-oxides. They are often dominated by native defects, and are extremely sensitive to atomic-scale structure. Carbon-based materials such as graphene and new solar-cell materials attract much interest. Organic semiconductors, nanostructured materials for hydrogen storage, fuel-cell electrodes, and solar energy harvesting offer rich research fields.

Superconductivity is an important modern interdisciplinary subject, ranging from basic theoretical physics to material science and with industrial applications in areas such as energy transmission and MRI in hospitals. Research in the field is very topical due the 2008 discovery of a new class of superconducting materials, the iron pnictides, such as REO1-xFxFeAs. These materials are technologically promising with high critical magnetic fields and have critical temperatures Tc of up to 55K. Electronic structure calculations are very much needed in this field, with investigations of lattice dynamics and electron-phonon coupling, of magnetic structures and possible spin-fluctuation mediated Cooper pairing (P26). Superconducting nanoscale systems like monolayers and nanowires are new areas of rapid progress which may have applications in spintronics for information storage and processing. Here electronic structure and quantum transport calculations play a key role in making predictions and developing new device concepts (P27).

Spin-polarized Transport: The field of spintronics started to bloom with the discovery of giant magnetoresistance (GMR) by Grünberg and Fert, honored with the Nobel Prize 2007. The charge and the spin of an electron are exploited to store and process information. Basic effects, besides giant magnetoresistance, are tunneling magneto-resistance, current-induced switching, spin transfer torque, spin Hall and anomalous Hall effect as well as transport through molecular junctions which exhibits interesting correlation phenomena like the Kondo effect. An ab initio description is highly desirable but also very demanding. Since the considered effects occur under applied bias, the

systems are in a non-equilibrium state. Starting from the ground state properties obtained within density functional theory, the non-equilibrium charge and magnetization density have to be calculated self-consistently based on the Keldysh-Green function formalism (P28). Simplified versions of steady-state Keldysh are currently implemented in different codes. A general treatment that would also allow for correlation effects and a time-dependent analysis is a challenge for the future (P29).

D. Training of Young Researchers:

Within the project we aim at an intensive high-quality training of our young researchers through a cooperative European effort linked to that of the Psi-k Network, because training by local groups tends to be rather narrow, based on a single code. For the future of our field and in particular for the European lead there is a clear need for such training of the next generation of scientists, who will reach out into experimental research and industry. Thus the planned activities aim at a broad education and form a coherent training series, but on different scientific levels and with different emphases. The coherence between the activities (see below) is such that a PhD student that would attend in her/his first 6 months a Graduate School, in months 6-24 another School or one or two Hands-on Tutorials, in the final year a Summer School in her/his field, is given a top quality training program by the best scientists of Psi-k.

Facilities and Expertise

Facilities: The available computer facilities in Europe depend on country and location and range from outstanding to acceptable. The stronger groups have larger clusters available and/or access to computer time at supercomputer centers.Expertise: The presently proposed Programme has available to it all the resources and expertise from within Psi-k which is the European Umbrella Network for electronic structure calculations, encompassing more than 2000 scientists in about 20 countries. It exists since 16 years. From 2003-2008 it was funded by the European Science Foundation as the ESF programme “Towards Atomistic Materials Design (Psi-k)”. During this time it organized 96 workshops, tutorials and summer schools on all fields of electronic structure calculations, and in addition the large Psi-k 2005 Conference. The total attendance at all these activities amounted to more than 6000. Europe is worldwide leading in the field of ab-initio calculations and also the codes developed by our members, like CPMD, VASP, CASTEP, ABINIT, WIEN2k, SIESTA, GPAW, OCTOPUS and many others, are far ahead of codes developed in other parts of the world. To demonstrate the outstanding expertise available within the Psi-k community, we note that its website (www.psi-k.org, see “Latest”) lists prominent awards obtained by its members during the period 2003-2008 of the ESF-Network. The (incomplete) list contains about 80 prestigious national and international awards, honorary doctorates, ERC grants etc. This clearly demonstrates the unmatched expertise available in Psi-k, both from the qualitative as well as quantitative point of view. Furthermore we cite the PESC Rapporteur, who in his Final Review of the ESF Network Programme Psi-k states: “The overall rate is “excellent” in all aspects. The network has been enormously successful. By far it was the most successful of all ESF Network Programmes.”

Expected Benefit of European Collaboration

The methodologies to be developed in the proposed Network Programme will be used throughout the wider Psi-k community across practically all European countries, as are the existing techniques. Moreover European cooperation is essential to make the envisaged advances in the methodology, because one European country is not a large enough unit to have all the expertise needed. Only in this way can Europeans compete with the USA and Far East. The experience and expertise of the wider Psi-k

community and its strong traditions of cooperation will be available to the proposed Network Programme, for example in workshops and trainings.

Thus the main aim of the proposal is to maintain and enhance the leading status of Europe in the electronic structure field. Given the expertise and long term experience of Psi-k, this is a quite realistic goal.

European Context

Several EC and ESF Programmes as follows have a focus on material systems and problems which involve ab initio simulations and electronic structure calculations. The presently proposed Network programme will build on past collaborations, leading to synergy in tackling the projects to be researched in the Progamme.The European Theoretical Spectroscopy Facility (ETSF) is a distributed, partially EU funded, infrastructure where spectroscopy calculations are developed and performed as a service to experimental users from academia and industry. The ESF-Programme Simulation in Biosystems and Materials Science (SimBioMa) focuses on (classical) molecular simulations in biosystems and materials science (end in 2011).The ESF-Programme INTELBIOMAT focuses on Interdisciplinary Approaches to Functional Electronic and Biological Materials (in particular collaboration between theory and experiment, end 2013). Last, but not least we want to intensify our collaboration with CECAM and some of the future CECAM Nodes, particularly over the planned workshops.

Duration: 5 years (2011 – 2015)

Budget Estimate (in Euro and per year, without ESF Administration Costs)

Workshops (14 workshops at 7000 Euro) 98.000Short exchange visits 15.000Summer and Graduate Schools 30.000Tutorials 20.000External administrative costs (Newsletter & Website) 15.000Saving for final Dissemination Conference in 2015 15.000Annual Committee Meeting 10.000 ------------------Total 203.000 Euro

Proposed Activities

Management: There will be a Steering Committee (listed below) consisting of outstanding scientists in the field from different European countries, to be headed by the Chairman. The day-to-day management will be done by the Chairman and Vice-Chairman, based on frequent e-mail exchanges with the committee. The committee meets once a year and will decide on all important issues.

Workshops: Workshops and small conferences will be the central activities of the new Psi-k Networking Programme. Some of these will be co-organized and co-funded by “Psi-k Company / Charity”, some of them by CECAM. We plan for about such 14 workshops per year. All these workshops will have a special focus on methodology problems in the different fields and centred around the 29 challenging projects P1 to P29 identified above.

Conference “Advanced Concepts in Ab-initio Simulations of Materials”, to be organized by Angel Rubio and Matthias Scheffler in 2013 in San Sebastian. This conference is particularly designed to show the progress in methodology

developments in all fields of electronic structure calculations and to encourage people working on these problems. We expect about 200 participants.

Workshop “Theory meets Industry”: Electronic structure codes like VASP, CASTEP etc., developed by our Psi-k members, are routinely used in industry (with hundreds of licences), but never-the-less the potential of these calculations are far from being exploited. The impact on industry is in fact more advanced in USA and Japan. To improve this, our member Jürgen Hafner has organised successfully in 2007 a Workshop “Theory meets Industry”. A second industry workshop will be organised in 2010 by Japanese scientists. To include the advances of the present programme another workshop will be organised in 2013 by Juergen Hafner and Georg Kresse again in Vienna. It would be great if we could in the end transform the European lead in computational materials science into a competitive advantage for technology and industry in Europe.

Final Dissemination Conference Psi-k 2015: It is very important at the end of the Network Programme in 2015 to disseminate the advances achieved through the Programme throughout the wider Psi-k research community (as well as non-European scientists). The methodological advances would therefore be made the central theme of a 'Psi-k 2015' Conference with 700-800 participants. It would follow the pattern of previous Psi-k Conferences held every 5 years, the fourth in the series being planned for Berlin in 2010.

Training of young researchers (about 5 activities per year)Graduate Schools (about 1 per year): are specially designed for early researchers, offering training at the level of master and PhD students, but given by international leaders in the field. The Schools include hands-on tutorials on specific computer codes, allowing students to make some first calculations on simple systems.

Hands-on Tutorials (about 2-3 per year): The task of these courses is to teach the students the extremely complicated electronic structure codes developed in our community. These tutorials aim at PhD students as well as experimentalists or model Hamiltonian theorists, who want to do their own ab-initio calculations.

Summer Schools (about 1-2 per year): These schools focus on the physics of broad fields of interests in our community, which are extremely important in the future. Examples of these from the last years are “Ab-initio Many Body Theory”, “Surface Physics and Catalysis”, “Nanomagnetism and Spintronics”, “Electronic Structure and Processes of Biological Systems” etc. The program will consist of a good balance between theoretical and experimental lectures, as well as contributions from industry.

Newsletter and Web Site:A Network Programme as extensive as the present proposal needs a Newsletter and Website to maintain good communication. We propose to adapt the existing Psi-k Newsletter and Website (http://www.psi-k.org), by adding to them a special section covering the new Network Programme. This follows previous practice with other ESF and European Commission networks and programmes, which was found very successful. A financial contribution to cover the extra work is included in the budget.

In this connection it might be noted that the electronic Psi-k Newsletter has been a great success and important in creating our community, being now the main vehicle for advertising PhD positions and jobs, and for announcing Psi-k, CECAM etc. workshops and other conferences relevant to our community, not only European but to a considerable degree even worldwide which all adds to the leading status of European science. The Newsletter appears every two months with a reminder to the email llist. A full report will appear from every workshop or other activity funded by the Programme, and periodic 'Highlight' articles on major advances.

List of Steering Committee Members

Chairman*: Peter H. Dederichs, Research Center Juelich, GermanyVice-chair: Walter M. Temmerman, Daresbury Laboratory, United Kingdom * A new chairman will be elected at the end of 2011.

Austria: Jürgen Hafner, University of Vienna.Belgium (Flanders): Stefaan Cottenier, University of Gent.Belgium (Wallonia): Xavier Gonze, Universite Catholique de LouvainCzech Republic: Mojmir Sob, Brno UniversityDenmark: Axel Svane, University of AarhusFinland: Risto Nieminen, Helsinki University of TechnologyFrance: Christophe Delerue, IEMN, Lille University Germany: Matthias Scheffler, Fritz-Haber Institut, BerlinGreece: Iosif Galanakis, University of PatrasHungary: Janos Kollar, Res. Inst. Solid-state Physics and Optics, BudapestIceland: Hannes Jonsson, University of Iceland, ReykjavikIreland: Charles Patterson, Trinity College DublinItaly: Raffaele Resta, University of TriesteNetherlands: Paul Kelly, University of TwenteNorway: Ponniah Ravindran, University of OsloPoland: Adam Kiejna, University of WroclawPortugal: Fernando Nogueira, University of Coimbra Romania: Vasile Crisan, Babes Bolyai University, Cluj-Napoca, Slovakia: Ivan Stich, Slovak Academy of Sciences, Bratislava Slovenia: Anton Kokalj, Jozef Stefan Institute, LjubljanaSpain: Angel Rubio, University of Basque Country, San SebastianSweden: Igor Abrikosov, Linköping UniversitySwitzerland: Alfredo Pasquarello, EPFL, LausanneUnited Kingdom: Mike Finnis, Imperial College, London

List of Participating ResearchersThe following list is not complete, in particular for the larger countries. A more detailed list will be deposited on the Psi-k website. Not all researchers will be active members in the methodology projects. The others will be interesting observers and potential users of the developed concepts, methods and/or codes.

AustriaAmbrosch-Draxl, Claudia, Univ. LeobenBlaha, Peter, University of ViennaBurgdörfer, J., Techn. University of ViennaChioncel, Liviu, Techn. University GrazHafner, Jürgen, University of ViennaHeld, Karsten, Techn. University of ViennaKosina, H., Techn. University of ViennaKresse. Georg, T. University of ViennaMohn, Peter, Techn. University of ViennaPodloucky Raimond, University of ViennaRedinger, Josef, T. University of ViennaSchwarz Karlheinz,University of ViennaWeinberger, Peter, T. University of Vienna

BelgiumCharlier, Jean-Christophe, U. Cath. LouvainCotteniers, Stefaan, University of GentGhosez, Philippe, Université de LiègeGonze, Xavier, Univ. Cath. de LouvainHenrard, Luc, Univ. NamurPeeters, Francois, University of AntwerpPourtois, Geoffry, IMECRaty, Jean-Yves, Université de Liège

Rignanese, Gian-Marco, U. Cath. Louvain Van Speybroeck, Veronique, Univ. GentVantomme, André, University of LeuvenVerstraete, Matthieu, Université de Liège+ 4 more names not listed here

Czech RepublicDivis, Martin, Charles Univ., PragueDrchal, Vaclav, Acad. of Science, PragueKudrnovsky, Josef, Acad. Science, PragueKunes, Jan, Acad. of Science, PragueKuriplach, Jan, Charles Univ., PragueMaca, Frantisek, Acad. of Science, PragueNovak, Pavel, Acad. of Science, PraguePick, Stepan, Acad. of Science, PragueShick, Alexander, Acad. of Science, PragueSipr, Ondrej, Acad. of Science, PragueSob, Mojmir, Acad. of Science, BrnoTurek, Ilja, Acad. of Science, BrnoVackar, Jiri, Acad. of Science, Prague

DenmarkBligaard, Thomas, TU. of Denmark Lyngby Christensen, Niels E., University of Aarhus

Hammer, Bjørk, University of AarhusJacobsen, Karsten, TU Denmark Lyngby Jensen, Frank, University of AarhusNorskov, Jens K., TU. of Denmark LyngbyPedersen, Thomas Garm, Univ. AalborgRossmeisl, Jan, TU. of Denmark LyngbySchiøtt, Birgit H., University of AarhusSkriver, Hans L., TU. of Denmark Lyngby Svane, Axel, University of AarhusThygesen, Kristian, TU Denmark Lyngby

FinlandNieminen, Risto, Helsinki Univ. of Technol. Anttila, Olli, Okmetic Oy (industry)Enkovaara, Jussi, Center Scientific Comp.Ganchenkova, Maria, Helsinki Univ. Tech.Häkkinen, Hannu, U. JyväskyläHalonen, Lauri, U. HelsinkiHarju, Ari, Helsinki Univ. of Technol.Kaukonen, Markus, Helsinki Univ. Technol.Krasheninnikov, Arkady, HUT & U. HelsinkiManninen, Matti, U. JyväskyläPuska, Martti, Helsinki Univ. of Technol.Sundholm, Dage, U. Helsinki+ 5 more names not listed here

FranceAlouani, M., IPCMS, StrasbourgAmadon, B., CEA, Bruyères-le-ChatelArnaud, B., GMCM, RennesBarreteau, C., CEA, SaclayBiermann, S., CPHT, PalaiseauBlase, X., Institut Néel, GrenobleBruneval, F., CEA, SaclayDelerue, C., IEMN, LilleDeutsch, T., CEA, GrenobleDreyssé, H., IPCMS, StrasbourgFinocchi, F., INSP, ParisGeorges, A., CPHT, PalaiseauJollet, F., CEA, Bruyères-le-ChatelMarques, M., LPMCN, LyonOlevano, V., Institut Néel, Grenoble Pasturel, A., LPM2C, GrenobleReining, L., LSI, PalaiseauRoche S.,CEA, GrenobleSaúl, A., CRMCN, Marseille Sonnet, P., LPSE, MulhouseTréglia, G., CRMCN, MarseilleVast, N., LSI, PalaiseauWillaime, F., CEA, SaclayWirtz, L., IEMN, LilleZerah, G., CEA, Bruyères-le-Chatel+ 150 more names (in permanent positions)

GermanyAndersen, Ole K., MPI-FKF, StuttgartBlügel, Stefan, IFF, Res. Center JülichBlum, Volker, FHI, MPG, BerlinDederichs, Peter H., IFF, Res. Cent. JülichEbert, Hubert, LMU, MunichElsässer, Christian, FHI, FreiburgEngel, Eberhard, Univ. FrankfurtEntel, Peter, Univ. Duisburg-EssenEschrig, Helmut, IFW, DresdenFuchs, Martin, FHI, MPG, BerlinGross, E.K.U. (Hardy), MPI, HalleGunnarsson, Olle, MPI-FKF, StuttgartHeinze, Stefan, Univ. KielJepsen, Ove, MPI-FKF, Stuttgart

Koch, Erik, IFF, Res. Center JülichKratzer, Peter, Univ. Duisburg-EssenLichtenstein, Alexander, Univ. HamburgMertig, Ingrid, Univ. Halle-WittenbergMüller, Stefan, Univ. Erlangen-NürnbergPavarini, Eva, IFF, Res. Center JülichPehlke, Eckhard, Univ. KielReuter, Karsten, FHI, MPG, BerlinRichter, Manuel, IFW, DresdenScheffler, Matthias, FHI, MPG, BerlinSchindlmayr, Arno, Univ. Paderborn+ 50 more names not listed here

GreeceAndriotis, Antonios, FORTH, CreteGalanakis, Iosif, University of PatrasKelires, Pantelis, University of CreteKopidakis, George, University of CreteLathiotakis, Nektarios, Nat. Res. Foundn.Papanicolaou, Nikolaos, Univ. of IoanninaPapanikolaou, Nikos, Democritos, AthensPolatoglou, Hariton, Univ. of ThessalonikiRemediakis, Ioannis, University of CreteTsetseris, Leonidas, Techn. Univ. Athens+ 8 more names not listed here

HungaryKadas, Krisztina Res.Inst. Solid State Phys.Kollar, Janos, Res.Inst.Sol.Stat.Phys.BudaLazarovits, Bence Res.Inst.Solid State PhysPalotas, Krisztian, Budapest U.Tech. EconSzunyogh, Laszlo, Budapest U.Tech. EconUdvardi, Laszlo, Budapest U.Tech. EconUjfalussy, Balazs, Res.Inst. Solid St. Phys., Budapest

IrelandEderer, Claude, Trinity College DublinElliott, Simon, Tyndall National InstituteEnglish, Niall, University College DublinFagas, Giorgos, Tyndall National InstituteFahy, Stephen, Uni College Cork and UCCGreer, Jim, Tyndall National InstituteLarsson, Andreas, Tyndall National InstituteNolan, Michael, Tyndall National InstituteO'Reilly, Eoin, Tyndall National InstitutePatterson, Charles, Trinity College DublinQuirke, Nick, University College DublinSanvito, Stefano, Trinity College DublinWatson, Graeme, Trinity College Dublin

IcelandJónsson, Hannes, University of IcelandGudmundsson, Vidar, University of Iceland

ItalyBaroni, Stefano, SISSA, TriesteBertoni, Carlo Maria, Univ. Modena Carloni, Paolo, SISSA, TriesteContienza, Alessandra, Univ. L’AquilaDal Corso, Andrea, SISSA, TriesteDe Gironcoli, Stefano, SISSA, TriesteDe Vita, Alessandro, Univ. TriesteDel Sole Rodolfo, Univ. Tor Vergata,RomaDovesi, Roberto, Univ. TorinoFabris, Stefano, Democritos, TriesteGebauer, Ralph, ICTP, TriesteGiannozzi, Paolo, Univ. UdineGuidoni, Leonardo, Univ. L’Aquila

Magistrato, Alessandra, Democrit., TriesteManghi, France, Univ. ModenaMassidda, Sandro, Univ. CagliariMolinari, Elisa, Univ. ModenaMoroni, Saverio, Democritos, TriestePicozzi, Silvia, CNR, Univ. L’AquilaPierleoni, Carlo, Univ. L’AquilaResta, Raffaele, Univ. TriesteRuggerone, Paolo, Univ. CagliariScandolo, Sandro, ICTP, TriesteSorella, Sandro, SISSA, TriesteTosatti, Erio, SISSA, Trieste+ 26 more names not listed here

NetherlandsBrocks G.L.H.A., University of TwenteBuda, Francesco, University of Leidende Groot, Robert A., University NijmegenFilippi, Claudia, University of TwenteKatsnelson, Mikhail, University of NijmegenKelly, Paul, University of Twente

NorwayKarazhanov, Smagul, Inst. Energy Techn., KjellerRavindran, Ponniah, University of OsloVajeeston, Ponniah, University of Oslo

PolandBoguslawski, Piotr, Pol. Acad. Sci. WarsawJezierski, Andrzej, Pol. Acad. Sci. PoznanKiejna, Adam, Wroclaw UniversityKrukowski, Stanislaw, Pol.Acad.Sci WarsawLesyng, Bogdan, Warsaw UniversityLodziana, Zbigniew, Pol. Acad. Sci. KrakowMajewski, Jacek, Warsaw UniversityParlinski, Krzysztof, Pol. Acad. Sci.KrakowZwierzycki, M., Pol. Acad. Sci. Poznan

PortugalMartins, José Luís, Tech. Uni. of Lisbon Nogueira, Fernando , Uni. of Coimbra Peres, Nuno , Uni. of Minho, Coimbra

RomaniaBenea, Diana, B. Bolyai U., Cluj-NapocaCrisan, Vasile, B. Bolyai U., Cluj-Napoca

SlovakiaCernusak, I., Com. U., BratislavaKonopka, M., Tech. U., BratislavaKrajci, M., Acad. of Sci., BratislavaMartonak, M., Com. U., BratislavaMihalkovic, M., Acad. of Sci., Bratisl.Stich, Ivan,  Acad. of Sci., Bratislava

SloveniaKokalj, Anton, J. Stefan Inst., LjubljanaKomelj, Matej, J. Stefan Inst., LjubljanaMavri, Janez, Nat. Inst. of ChemistryVilfan, Igor, J. Stefan Inst., Ljubljana

SpainAramburu, José Antonio, U. CantabriaBoronat Médico, Jordi U. Polit. CatalunyaBrey Abalo, José Javier Univ.SevillaCela, José M., Barc. Supercomp. CenterConesa Cegarra, José Carlos (CSIC)

Echenique, Pedro Miguel, U. País VascoEspañol Garrigós, José, U.N.E.D.Flores, Fernando, Univ. Auton. MadridGarcía González, Pablo, UNED, MadridGarcía, Alberto, ICMA Barcelona - CSICGuinea López, Francisco, C.S.I.C.Hernandez, Eduardo (ICMAB-CSIC)Illas, F., Univ. Barcelona Junquera, Javier, Univ. CantabriaLouis Cereceda, Enrique, Univ. AlicanteOrdejón, Pablo, CSIC-ICN, BarcelonaPérez, Rubén, Univ. Auton. MadridRovira, Carme, Parc Cientific de BarcelonaRubí Capaceti, José Miguel, Univ.BarcelonaRubio Secades, Ángel Univ. del País VascoSánchez-Portal, Daniel, CSIC-UPV/EHUSerena, P., Univ. Auton. Madrid Soler, José M., Univ. Auton. MadridTarazona Lafarga, Pedro, U. Aut. MadridToral Garcés, Raúl, Univ. Baleares+ 65 more names not listed here

SwedenEriksson, Olle, Uppsala University Abrikosov, Igor, Linköping UniversityAhuja, Rajeev, Uppsala UniversityHellsing, Bo, University of GothenburgJohansson, Börje, KTH, StockholmLundqvist, Bengt, Chalmers UniversityMirbt, Susanne, Uppsala UniversityOppeneer, Peter, Uppsala UniversityRuban, Andrei, KTH, StockholmSanyal, Biplab, Uppsala UniversitySimak, Sergei, Linköping UniversityVitos, Levent, KTH, Stockholm

SwitzerlandAndreoni, Wanda, CECAM, LausanneBaratoff, Alexis, Univ. BaselDelley, Bernard, Paul Scherrer Inst., VilligenGoedecker, Stephan, Univ. of BaselHutter, Juerg, Univ. of ZurichMeyer, Ernst, Univ. BaselMonnier, René, ETHZ, ZuerichParrinello, Michele, ETHZ, LuganoPasquarello, Alfredo, EPFL, LausannePasserone, Daniele, EMPA, DuebendorfRoethlisberger, Ursula, EPFL, LausanneTavernelli, Ivano, EPFL, Lausanne+ 3 more names not listed here

United KingdomAnnett, James, Univ. BristolColin Lambert, Univ. LancasterDavid Pettifor, Univ. OxfordDurham, Paul, Daresbury LaboratoryDzidka Szotek, Daresbury LaboratoryEmilio Artacho, Univ. CambridgeFinnis, Mike, Imperial College, LondonFisher, Andrew, Univ. College, LondonFoulkes, Matthew, Univ. CambridgeGillan, Mike, Univ. College, LondonGillian Gehring, Univ. SheffieldGodby, Rex, Univ. YorkGraeme Ackland, Univ. EdinburghGyorffy, Balazs, Univ. Bristol Haynes, Peter, Imperial College, LondonHeine, Volker, Univ. CambridgeLueders, Martin, Daresbury Laboratory

Molteni, Carla, Kings College, LondonNeeds, Richard, Univ. CambridgePayne, Mike, Univ. CambridgeProbert, Matt, Univ. YorkSkylaris, Chris-Kriton, Univ. Southampton

Staunton, Julie, Univ. WarwickStrange, Paul, Univ. KentTemmerman, Walter M., Daresbury Lab+ 26 more names not listed here

Curriculum Vitae of the Applicants

Nieminen, Risto M. Department of Applied Physics, Helsinki University of Technology, Finland. Born: 14.5. 1948 Helsinki, Finland; Nationality: Finnish; Dr. Sc.(Tech.) 1975, HUT

Academic careerResearch Fellow, Cavendish Laboratory, Cambridge University, UK 1973-1975Research Fellow, NORDITA, Copenhagen, Denmark 1975-7Associate Professor, University of Jyväskylä, Finland 1978-1986Visiting Professor, Cornell University, USA 1979-80, 1986-7Professor of Physics, Helsinki University of Technology 1987-presentScientific Director, CSC - Center for Scientific Computing, 1989-1996Academy Professor, 1997 – 2002, 2003-2008

Leader of the COMP unit at Helsinki University of Technology with 70 researchers. COMP has been designated as a National Center of Excellence (CoE) in Computational Nanoscience Research by the Academy of Finland for 2000-2005 and 2006-2011. Research areas: Theoretical and computational condensed-matter and materials physics; nanosciences and nanotechnology.

Publication activity400 refereed original and 63 refereed review publications in physical and mathematical sciences journals, books and monographs, with more than 13 500 citations (h-index 60). More than 200 other articles, including conference proceedings, numerous popular articles and media presentations.

Honors and prizesMember, Finnish Academy of Sciences and LettersMember, Finnish Academy of TechnologyFellow, American Physical SocietyFellow, Institute of Physics (UK)Magnus Ehrnrooth Physics Prize 1989University Publicists' Prize 2003Professor of the Year 2003Knight (First Class), Order of the White Rose of Finland 2002

Selected recent publications A.V. Krasheninnikov, P.O. Lehtinen, A.S. Foster, P. Pyykkö and R.M. Nieminen: Embedding transition-metal atoms in graphene: structure, bonding and magnetism, Phys. Rev. Lett. 102, 126807 (2009).

M. Ganchenkova, V. A. Borodin and R.M. Nieminen: Hydrogen in beryllium: solubility, transport and trapping, Phys. Rev. B 79, 134101 (2009).

Andris Gulans, M.J. Puska and R.M. Nieminen: Linear-scaling self-consistent implementation of the van der Waals density functional, Phys. Rev. B Rapid Commun. 79, 201105 (2009).

J.A. Fürst, J. Hashemi, T. Markussen, M. Brandbyge, A.P. Jauho and R.M. Nieminen: Electronic transport properties of fullerene functionalised carbon nanobuds: ab initio and tight-binding calculations, Phys. Rev. B 80, 035427 (2009).

Laura Koponen, Lasse O. Tunturivuori, Martti J. Puska and R.M. Nieminen: Effect of surrounding oxide on the photoabsorption spectra of Si nanocrystals, Phys. Rev. B 79, 235332 (2009).

Dederichs, Peter H. Institut für FestkörperforschungForschungszentrum Jülich GmbHD-52425 Jülich, Germany

Born: Oct. 23rd, 1938, Dürwiss, Germany, Nationality: German

Education:

PhD in physics 1965 at Technical University AachenHabilitation in physics 1971 at Technical University Aachen

Career:

1963-1970 Assistant at Institute for Theoretical Physics, Technical University Aachen

1971-1981 Group Leader at Institut für Festkörperforschung, Research Center Jülich

1981-2004 University Professor at Technical University Aachen, Section Leader at Institut für Festkörperforschung, Research Center Jülich

Research Field:

electronic structure calculations, metals and alloys, nanomagnetism, spintronics

Honors and Awards:

1973 Physics Award, Academy of Sciences, Göttingen1975 - 2001 Editor of Solid State Communications1995 - 2001 Chairman EU-TMR-Network "Interface Magnetism"2000 - 2004 Chairman of EU-RT-Network "Computational Magnetoelectronics"2004 - Fellow of International Institute for Advanced Studies, Kyoto2004 - Chairman of Psi-k Network "Towards Atomistic Materials Design"2006 E. Mach Honorary Medal of Czech Academy of Sciences

Publications: About 330 papers in refereed journals with about 10.000 citations, h=54

Some recent publications:

K Sato, L Bergqvist, J Kudrnovsky, P H Dederichs, O Eriksson, I Turek, B Sanyal, G Bouzerar, H Katayama-Yoshida, V A Dinh, T Fukushima, H Kizaki and R Zeller :First principles theory of dilute magnetic semiconductors (Review article), Reviews of Modern Physics (accepted)

A. Weismann, M. Wenderoth, S. Lounis, P. Zahn, N. Quaas, R. G. Ulbrich, P.H. Dederichs, S. Blügel: Seeing the Fermi Surface in Real Space by Nanoscale Electron Focusing, Science 323, 1190 (2009)

T.A. Costi, L. Bergqvist, A. Weichselbaum, J. von Delft, T. Micklitz, A. Rosch, P. Mavropoulos, P.H. Dederichs, F. Mallet, L. Saminadayar, C. Bäuerle: Kondo Decoherence: Finding the Right Spin Model for Iron Impurities in Gold and Silver , Phys. Rev. Lett. 102, 056802 (2009)

S. Lounis, P.H. Dederichs and S. Blügel: Magnetism of Nanowires Driven by Novel Even-Odd Effects, Phys. Rev. Lett. 101, 107204 (2008)

N. Atodiresei, P.H. Dederichs, Y. Mokrousov, L. Bergqvist, G. Bihlmayer and S. Blügel:Controlling the magnetization direction in molecules via their oxidation state, Phys. Rev. Lett. 100, 117207 (2008)

Reining, Lucia Laboratoire des Solides Irradies Ecole PolytechniqueAge: 48. Married, 3 children 91128 Palaiseau, FranceDirectrice de Recherche au CNRS (1st class)Coordinator of LSI Theoretical Spectroscopy groupVice-president, European Theoretial Spectroscopy Facility

Education:PhD thesis (Dottorato di Ricerca), Rome, Italy, 1991 (Adv. R. Del Sole)Diploma thesis (Diplomarbeit), RWTH Aachen, Germany, 1985 (Adv. I. Egry)University RWTH Aachen, Physics, 1980 – 1985

Professional Experience :Directrice de Recherche au Centre National de la Recherche Scientifique, 2002-today (1st class since 2009)Coordinator, LSI Theoretical Spectroscopy group, 2006-today(permanent scientists: 5)Head, Theory group Laboratoire des Solides Irradies, 2000-2006 (permanent scientists: 7)Chargee de Recherche, Centre National de la Recherche Scientifique, 1992-2002Scientist, Post-Doc European Community, Centre Europeen de Calcul Atomique et Moleculaire, 1991-1992Visiting Scientist, University “Tor Vergata”, Rome, Italy, 1986 - 1987

Some recent professional Activities:Deputy Coordinator of the European e-Infrastructure project e-I3 ETSF, 2008 - todayDeputy Coordinator of the European Network of Excellence NANOQUANTA, 2004 - 2008Member of the section 06 of the “Comit´e National de la Recherche Scientifique” (role: evaluation, advice, prospective thinking)Member of several advisory boards (e.g. of the “Groupement de Recherche” (national research network) GDR “DFT”, ABINIT (An open source electronic structure project)Deputy chairperson of “Hochschulrat” (supervisory board) of RWTH Aachen University, 2007 - todayOrganization, or member of scientific board, of several international workshops

Awards:Member of the Studienstiftung des Deutschen Volkes since 1981CNRS Silver Medal 2003Fellow of the American Physical Society 2007

5 relevant recent Publications (out of 85, more than 2300 citations):C. Kramberger, R. Hambach, C. Giorgetti, M. H. Ruemmeli, M. Knupfer, J. Fink, B. Buechner, L. Reining, E. Einarsson, S. Maruyama, F. Sottile, K. Hannewald, V. Olevano, A.G. Marinopoulos, and T. Pichler, Linear plasmon dispersion in single-wall carbon nanotubes and the excitation spectrum of graphene, Phys. Rev. Lett.100, 196803 (2008)R. Hambach, C. Giorgetti, N. Hiraoka, Y.Q. Cai, F. Sottile, A. Marinopoulos, F. Bechstedt, and L. Reining, Anomalous Angular Dependence of the Loss Function near Bragg Reflections: Graphite, Phys. Rev. Lett. 101, 266406 (2008)M. Gatti, V. Olevano, L. Reining, and I. V. Tokatly,: Transforming non-locality into frequency dependence: a shortcut to spectroscopy, Phys. Rev. Lett. 99, 057401 (2007)S. Botti, A. Schindlmayr, R. Del Sole, and L. Reining, Time-dependent density-functional theory for extended systems , Rep. Prog. Phys. 70, 357 (2007)F. Bruneval, F. Sottile, V. Olevano, R. Del Sole and L. Reining, Many-body perturbation theory using the density-functional concept: beyond the GW approximation, Phys. Rev. Lett. 94, 186402 (2005).