My research interests comprise the development and application of computer codes within or based on DFT. Recent implementations include EXX, TDDFT, and GW & BSE.The materials under investigation range from conventional to organic semiconductors and carbon nanostructures, and from simple metals to complex alloys. Have a look at my homepage http://amadm.unileoben.ac.at, but don't be disappointed if it is not fully up-to-date ...
We have recently released our new full-potential all-electron code excitinghttp://exciting-code.org.
I am an associate member of the European Theoretical Spectroscopy Facility ETSF http://www.etsf.eu/.

FHI-aims is a functional, general-purpose electronic structure code, based on localized, numeric atom-centered basis sets that allow an efficient, accurate all-electron description of molecular or periodic systems. Having good basis sets is important; we provide hierarchical basis sets that allow systematic convergence checks of DFT/HF total energies up to meV accuracy, if needed. Methods beyond DFT-LDA/GGA are implemented for cluster geometries and include Hartree-Fock, hybrid functionals, perturbation theory (MP2 or RPA), GW quasiparticle self-energies etc. We also paid attention to scalability, both with respect to system size (up to ~1000s of atoms) and on massively parallel architectures (BlueGene etc.) More about the package can be found at our web site, or in our recent publications on details of the package.

On the biomolecular side, our focus is on structure prediction and dynamics of peptides (e.g., polyalanine peptides up to ~100s of atoms). Vibrational spectroscopy is a core focus. Obviously, DFT functional accuracy matters a lot for these systems, especially (but not only) van der Waals interactions, and this is another priority of our research.

While I am at it, some work on surface reconstructions is also ongoing, specifically the large-scale Au(100) and Pt(100) reconstructions.

Klaus-Peter Bohnen

Institut für Festkörperphysik ,Forschungszentrum Karlsruhe at KIT ( Karlsruhe Institut of Technology)
My research interest is in lattice dynamics of complex systems like surfaces, nanotubes , superconductors , manganites and
cobaltates.Based on lattice dynamics free energy calculations have been carried out to investigate negative thermal expansion, the influence of substrate lattice dynamics for ab-initio thermodynamics for catalysis , interplay of Peierls transition and superconductivity and electron-phonon coupling in high-temperature superconductors.
Lattice dynamics has also been used as a tool for testing stability of "ground state structures". While in the past my interest was concentrated on non-magnetic systems recently I have started also to work on magnetic systems ( ferro- and antiferromagnetic ).

Kieron Burke

Depts of Physics and of Chemistry, UC Irvine, kieron at uci.edu; group page here
I have wasted much of my last decade developing density functional theory, both ground-state and time-dependent, for applications in atoms, molecules, and solids. I´m in both the chemistry and physics departments at UC Irvine. Some of the topics we are currently working on, of relevance to this program, are:

Partition Density Functional Theory: A formally exact method for breaking a Kohn-Sham DFT calculation into fragments (e.g. atoms, or perhaps a molecule and a surface), in which electrons flow continuously from one fragment to another. arXiv:0901.0942

Foundations of TDDFT: Where and when is the Runge-Gross theorem valid? Phys. Rev. A. 78,056501 (2008)

Leading corrections to local density approximation: We have an enormous effort going into semiclassical derivation of the local approximation, and the nature of the leading corrections, which turn out NOT to be gradient corrections (contrary to our folklore). So far, we have only model systems done. arXiv:0902.1491,Phys. Rev. Lett. 100, 256406 (2008)

Electron scattering from atoms: We are calculating low-energy elastic electron scattering from atoms (and soon molecules) using TDDFT, and it works very well.Phys. Chem. Chem. Phys., 11, 4437 (2009)

Transport in molecular electronics: We have several projects developing an examining DFT calculations, including how to calculate the leading corrections using open-systems TDDFT,J. Phys.: Condens. Matter 20, 083203 (2008)

Department of Physics, University of York, and European Theoretical Spectroscopy Facility (ETSF),.
Web page (including e-mail address and details of publications): http://www-users.york.ac.uk/~rwg3/ .
Research interests: Relationships between many-body perturbation theory (particularly GW-like approximations) and density-functional theory (including TDDFT), for spectral properties, total energies and (particularly, at present) quantum transport.

Department of Physics and Astronomy, University of Missouri-Columbia. E-mail: guhas@missouri.edu
I’m an experimental condensed matter physicist focusing on organic optoelectronic materials. Our current research activities involve:

Organic displays and photovoltaics

Optical spectroscopy of organic/inorganic semiconductors including hydrostatic pressure studies

Charge transport studies in organic devices

Probing metal-organic and organic-dielectric interfaces via electrical and light scattering techniques

Theoretical modeling of the vibrational spectra in organic molecules/polymers

Ken Jordan

Univ. of Pittsburgh, jordan@pitt.edu
My research interests include electronic structure theory and Monte Carlo and molecular dynamics simulations. My home page is www.pitt.edu/~jordan. Research projects underway in the group include:

Development of model Hamiltonian approaches for treating electron correlation in excess electron systems

Use of electronic structure calculations for designing accurate many-body force fields for simulations

Chemical reactions on metal and semiconducting surfaces.

Thermal transport in complex materials

Charge transport and localization in molecules and clusters and at interfaces

Stefan Kurth

Nanobio Spectroscopy Group, Dept. of Materials Physics and ETSF, Univ. of the Basque Country, San Sebastian, Spain,
website: http://www/nano-bio.ehu.es/user/38 , e-mail: stefan_kurth@ehu.es
Main research interests:

Fundamental questions of DFT and TDDFT

Orbital functionals

Time-dependent description of electronic transport using TDDFT

David Langreth

Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey. Email: langreth@physics.rutgers.edu,
Web: http://physics.rutgers.edu/~langreth

Dept. of Physics, Box 351560, Univ. of Washington Seattle, WA 98195-1560 jjr@uw.edu
I am also a co-coordinator of the DOE Computational Materials Science Network (CMSN), and head of the Theoretical X-ray Beamline of the European Theoretical Spectroscopy Facility (ETSF). My primary reserch interests in condensed matter physics involve excited state electronic structure, especially relating to photon and electron spectroscopies over a broad spectral range from the visible to x-rays. We have been particularly interested in code development. Our main approach has been the real-space GW/Green's function method based on an all electron relativistic multiple-scattering formalism including inelastic losses, core-hole effects, and vibrational amping, as implemented in the FEFF codes. Recently we have also been interested in GW/BSE approaches for both optical and core-spectra, as implemented in he AI2NBSE [PRB 78, 205108 (2008) ] and OCEAN codes, and in a real-time TDDFT [ JCP 127, 154114 (2007)] approaches based on a real-time extension of SIESTA which has been applied to nonlinear response in organic photonic and photovoltaic systems. I am particularly interested in effects going beyond the quasi-particle approximation.

Unité PCPM and European Theoretical Spectroscopy Facility (ETSF), Université Catholique de Louvain , 1348 Louvain-la-Neuve (Belgium) Research Associate of the Belgian FRS-FNRS
My work focuses on electronic, dielectric, optical, and transport properties of materials using Many-Body Perturbation Theory (MBPT). Recently, I have worked on several high-k materials , as well as on transparent conducting oxides. I have a special interest in parallel programming. I am among the authors and advisors of the ABINIT code. I am also the head of the Vibrational Spectroscopy Beamline of the ETSF .

Matthias Scheffler

Yoshitaka Tateyama

International Center for Materials Nanoarchitectonics, National Institute for Materials Science, Tsukuba, JAPAN. http://www.nims.go.jp/mana/members/team/cpc/
Our current research interests are DFT/TDDFT-based calculations of properties in electrochemical and photochemical reactions.

Redox potential and reorganisation free energy of electron transfer reaction by density functional molecular dynamics free energy calculation in the frame work of Marcus theory. [JCP122, 234505(2005), JCP126, 124507(2007) ].

In particular, redox reactions on solution/solid (semiconductor) interfaces.

Excited-state (Ehrenfest) dynamics of electrons and nuclei in photochemical reaction with TDDFT real-time propagation.[JCP124,124507(2006), J. Org. Chem. 74, 562 (2009)]

Accurate calculation of nonadiabatic coupling in the framework of TDDFT linear response.[JCP131, 114101 (2009)]

Carsten Ullrich

Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211. http://web.missouri.edu/~ullrichc/
My research deals with fundamental properties and applications of TDDFT in various condensed-matter systems:

Exciton binding energies in semiconductors. We are developing simplified approaches (such as two-band models) to test the electron-hole interaction produced by various XC kernels.

Spin-density excitations in semiconductor quantum wells. Here the emphasis is on intersubband spin plasmons and their dependence on spin-orbit coupling and the spin Coulomb drag effect.

Transport and optical conductivity of dilute magnetic semiconductors. We include impurity scattering using microscopic models beyond the relaxation-time approximation and electronic many-body effects with TDDFT.

Dynamical XC effects beyond the adiabatic approximation. We are exploring time-dependent current-DFT, orbital-dependent functionals, and numerically exact toy models.

Timo Thonhauser

Department of Physics, Wake Forest University, Winston-Salem, NC 27109.
For details about my research group please visit http://itg.wfu.edu/thonhauser.
Currently, my research focuses on two main aspects of electronic-structure theory:

van der Waals interactions in DFT: My work on vdW-DF is based on the functional of Langreth et al. (PRL 92, 246401 (2004)), which we have extended to include the exchange-correlation potential (PRB 76, 125112 (2007)). With this development we can now self-consistently calculate the charge density and forces. Recently, we have finished a very efficient implementation (see Soler, http://arxiv.org/abs/0812.0244) into PWscf, which we are now applying to biological systems, surfaces, and hydrogen storage materials. We are also working to make vdW-DF available in the CPMD and the phonon part of the Quantum-Espresso package.

Orbital Magnetization: A few years ago, we derived an analytic expression for the orbital magnetization in periodic systems (PRL 95, 137205 (2005)). We have recently extended this theory to calculations of the NMR chemical shielding tensor (JCP 131, 101101 (2009)) and we are now investigating other directions of work related to the orbital magnetization.

Chris G. Van de Walle

Materials Department, UCSB; vandewalle@mrl.ucsb.edu. group page here
My group aims to apply cutting-edge first-principles methods to technologically relevant problems in materials. Method or code development per se is not our primary goal, but we stay at the forefront through collaborations (e.g., with G. Kresse on hybrid functionals). Recent work includes:

Combining DFT with many-body perturbation theory for calculating defect formation energies. P. Rinke, A. Janotti, A. Janotti, C. G. Van de Walle, PRL 102, 026402 (2009):

A rigorous method for finite-size corrections to supercell calculations for charged defects. C. Freysoldt, J. Neugebauer, and C. G. Van de Walle, PRL 102, 016402 (2009).

Hybrid functional calculations for point defects in TiO2 (A. Janotti, J. B. Varley, P. Rinke, N. Umezawa, G. Kresse, and C. G. Van de Walle) and in Al2O3 (J. Weber, A. Janotti, and C. G. Van de Walle).

LDA+U applied to point defects and band alignmentsin ZnO (A. Janotti and C. G. Van de Walle, PRB 76, 165202 (2007))

Auger recombination rates from first principles (K. T. Delaney, P. Rinke, and C. G. Van de Walle, APL 94, 191109 (2009).

Other materials problems we work on:

kinetics of hydrogen storage materials, with K. Hoang, L. Ismer, and A. Janotti

metallic nanoparticles in semiconductors (ErAs in GaAs), with K. Delaney

electronic structure of surfaces of nitride semiconductors, with D. Segev, M. S. Miao, and P. G. Moses

free-carrier absorption, with E. Kioupakis and P. Rinke

deformation potentials, with Q. Yan and P. Rinke

substitutional hydrogen in oxides and nitrides, with A. Janotti

## Table of Contents

## Claudia Ambrosch-Draxl

University of Leoben, Austria, cad@unileoben.ac.atMy research interests comprise the development and application of computer codes within or based on DFT. Recent implementations include EXX, TDDFT, and GW & BSE.The materials under investigation range from conventional to organic semiconductors and carbon nanostructures, and from simple metals to complex alloys. Have a look at my homepage http://amadm.unileoben.ac.at, but don't be disappointed if it is not fully up-to-date ...

We have recently released our new full-potential all-electron code

excitinghttp://exciting-code.org.I am an associate member of the European Theoretical Spectroscopy Facility ETSF http://www.etsf.eu/.

Institut für Festkörperforschung (IFF) and Institute for Advanced Simulation (IAS) at the Forschungszentrum Jülich, Germany, s.bluegel at fz-juelich.deStefan BlügelMy research interest lies in understanding and describing materials properties (e.g. magnetism, ferroelectricity) and processes (e.g. magnetic excitations, STM, spin-dependent transport) relevant in nanoscience (e.g. metal clusters or organic molecules on surfaces) and nanoelectronics in particular spintronics and molecular electronics. For this we are developing electronic structure methods for ground state poperties, transport and excitations such as the FLEUR, the SPEX or the JuNoLo codes. More information can be found at http://www.fz-juelich.de/iff/index.php?index=34

Theory Department, Fritz-Haber-Institute BerlinVolker BlumMy work at FHI includes work on "ab initio (bio)molecular simulations" and the coordination of the "Fritz-Haber-Institute

ab initiomolecular simulations" (FHI-aims) code package for "density functional theory and beyond".GWquasiparticle self-energies etc. We also paid attention to scalability, both with respect to system size (up to ~1000s of atoms) and on massively parallel architectures (BlueGene etc.) More about the package can be found at our web site, or in our recent publications on details of the package.Klaus-Peter BohnenInstitut für Festkörperphysik ,Forschungszentrum Karlsruhe at KIT ( Karlsruhe Institut of Technology)My

search interest is in lattice dynamics of complex systems like surfaces, nanotubes , superconductors , manganites andrecobaltates.Based on lattice dynamics free energy calculations have been carried out to investigate negative thermal expansion, the influence of substrate lattice dynamics for ab-initio thermodynamics for catalysis , interplay of Peierls transition and superconductivity and electron-phonon coupling in high-temperature superconductors.

Lattice dynamics has also been used as a tool for testing stability of "ground state structures". While in the past my interest was concentrated on non-magnetic systems recently I have started also to work on magnetic systems ( ferro- and antiferromagnetic ).

## Kieron Burke

Depts of Physics and of Chemistry, UC Irvine, kieron at uci.edu; group page here

I have wasted much of my last decade developing density functional theory, both ground-state and time-dependent, for applications in atoms, molecules, and solids. I´m in both the chemistry and physics departments at UC Irvine. Some of the topics we are currently working on, of relevance to this program, are:

Partition Density Functional Theory: A formally exact method for breaking a Kohn-Sham DFT calculation into fragments (e.g. atoms, or perhaps a molecule and a surface), in which electrons flow continuously from one fragment to another. arXiv:0901.0942Foundations of TDDFT: Where and when is the Runge-Gross theorem valid? Phys. Rev. A. 78,056501 (2008)Leading corrections to local density approximation: We have an enormous effort going into semiclassical derivation of the local approximation, and the nature of the leading corrections, which turn out NOT to be gradient corrections (contrary to our folklore). So far, we have only model systems done. arXiv:0902.1491,Phys. Rev. Lett. 100, 256406 (2008)Electron scattering from atoms: We are calculating low-energy elastic electron scattering from atoms (and soon molecules) using TDDFT, and it works very well.Phys. Chem. Chem. Phys., 11, 4437 (2009)Transport in molecular electronics:We have several projects developing an examining DFT calculations, including how to calculate the leading corrections using open-systems TDDFT,J. Phys.: Condens. Matter 20, 083203 (2008)## Roberto Car

## Giulia Galli

Depts of Physics and of Chemistry, UC Davis, gagalli at ucd.edu;My current research interests are summarized at: http://angstrom.ucdavis.edu/research.php

## Rex Godby

Department of Physics, University of York, and European Theoretical Spectroscopy Facility (ETSF),.Web page (including e-mail address and details of publications): http://www-users.york.ac.uk/~rwg3/ .

Research interests: Relationships between many-body perturbation theory (particularly GW-like approximations) and density-functional theory (including TDDFT), for spectral properties, total energies and (particularly, at present) quantum transport.

## Suchi Guha

Department of Physics and Astronomy, University of Missouri-Columbia. E-mail: guhas@missouri.eduI’m an experimental condensed matter physicist focusing on organic optoelectronic materials. Our current research activities involve:

## Ken Jordan

Univ. of Pittsburgh, jordan@pitt.eduMy research interests include electronic structure theory and Monte Carlo and molecular dynamics simulations. My home page is www.pitt.edu/~jordan. Research projects underway in the group include:

## Stefan Kurth

Nanobio Spectroscopy Group, Dept. of Materials Physics and ETSF, Univ. of the Basque Country, San Sebastian, Spain,website: http://www/nano-bio.ehu.es/user/38 , e-mail: stefan_kurth@ehu.es

Main research interests:

Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey. Email: langreth@physics.rutgers.edu,David LangrethWeb: http://physics.rutgers.edu/~langreth

## Jose M. (Txema) Pitarke

NanoGUNE Nanoscience Research Center (San Sebastian) and University of the Basque Country (Bilbao)My research interests include many-body interactions at solid surfaces, dynamical response of solid materials and nanostructures, nanophotonics, and the interaction of charged particles with solids and surfaces. My most recent contributions include:

1. Surface plasmons and surface-plasmon polaritons (see, e.g., Rep. Prog. Phys. 70, 1 (2007) ; Nature 448, 57 (2007) ).

2. Quantum Monte Carlo (see, e.g., prb 75, 155105 (2007) ; prl 99, 126406 (2007) ).

3. Exchange-correlation (see, e.g., prl 100, 036401 (2008) ; prl 101, 016406 (2008) ; prb 79, 075126 (2009) ).

4. GW (see, e.g., prb 76, 245416 (2007) ; jpcm 20, 304207 (2008) ).

5. TDDFT (see, e.g., prb 76, 205103 (2007) ).

6. Exact exchange (see, e.g., prb 78, 085126 (2008) ).

## John J. Rehr

Dept. of Physics, Box 351560, Univ. of Washington Seattle, WA 98195-1560 jjr@uw.eduI am also a co-coordinator of the DOE Computational Materials Science Network (CMSN), and head of the Theoretical X-ray Beamline of the European Theoretical Spectroscopy Facility (ETSF). My primary reserch interests in condensed matter physics involve excited state electronic structure, especially relating to photon and electron spectroscopies over a broad spectral range from the visible to x-rays. We have been particularly interested in code development. Our main approach has been the real-space GW/Green's function method based on an all electron relativistic multiple-scattering formalism including inelastic losses, core-hole effects, and vibrational amping, as implemented in the FEFF codes. Recently we have also been interested in GW/BSE approaches for both optical and core-spectra, as implemented in he AI2NBSE [PRB 78, 205108 (2008) ] and OCEAN codes, and in a real-time TDDFT [ JCP 127, 154114 (2007)] approaches based on a real-time extension of SIESTA which has been applied to nonlinear response in organic photonic and photovoltaic systems. I am particularly interested in effects going beyond the quasi-particle approximation.

## Gian-Marco Rignanese

Université Catholique de Louvain , 1348 Louvain-la-Neuve (Belgium)

Research Associate of the Belgian FRS-FNRS

My work focuses on electronic, dielectric, optical, and transport properties of materials using Many-Body Perturbation Theory (MBPT). Recently, I have worked on several high-k materials , as well as on transparent conducting oxides. I have a special interest in parallel programming. I am among the authors and advisors of the ABINIT code. I am also the head of the Vibrational Spectroscopy Beamline of the ETSF .

## Matthias Scheffler

## Yoshitaka Tateyama

International Center for Materials Nanoarchitectonics, National Institute for Materials Science, Tsukuba, JAPAN.http://www.nims.go.jp/mana/members/team/cpc/

Our current research interests are DFT/TDDFT-based calculations of properties in electrochemical and photochemical reactions.

## Carsten Ullrich

Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211. http://web.missouri.edu/~ullrichc/My research deals with fundamental properties and applications of TDDFT in various condensed-matter systems:

Exciton binding energies in semiconductors.We are developing simplified approaches (such as two-band models) to test the electron-hole interaction produced by various XC kernels.Spin-density excitations in semiconductor quantum wells.Here the emphasis is on intersubband spin plasmons and their dependence on spin-orbit coupling and the spin Coulomb drag effect.Transport and optical conductivity of dilute magnetic semiconductors.We include impurity scattering using microscopic models beyond the relaxation-time approximation and electronic many-body effects with TDDFT.Dynamical XC effects beyond the adiabatic approximation.We are exploring time-dependent current-DFT, orbital-dependent functionals, and numerically exact toy models.## Timo Thonhauser

Department of Physics, Wake Forest University, Winston-Salem, NC 27109.For details about my research group please visit http://itg.wfu.edu/thonhauser.

Currently, my research focuses on two main aspects of electronic-structure theory:

van der Waals interactions in DFT:My work on vdW-DF is based on the functional of Langreth et al. (PRL 92, 246401 (2004)), which we have extended to include the exchange-correlation potential (PRB 76, 125112 (2007)). With this development we can now self-consistently calculate the charge density and forces. Recently, we have finished a very efficient implementation (see Soler, http://arxiv.org/abs/0812.0244) into PWscf, which we are now applying to biological systems, surfaces, and hydrogen storage materials. We are also working to make vdW-DF available in the CPMD and the phonon part of the Quantum-Espresso package.Orbital Magnetization:A few years ago, we derived an analytic expression for the orbital magnetization in periodic systems (PRL 95, 137205 (2005)). We have recently extended this theory to calculations of the NMR chemical shielding tensor (JCP 131, 101101 (2009)) and we are now investigating other directions of work related to the orbital magnetization.## Chris G. Van de Walle

Materials Department, UCSB; vandewalle@mrl.ucsb.edu. group page hereMy group aims to apply cutting-edge first-principles methods to technologically relevant problems in materials. Method or code development per se is not our primary goal, but we stay at the forefront through collaborations (e.g., with G. Kresse on hybrid functionals). Recent work includes: