ETSF Nodes

The ETSF includes ten core nodes and seven associate nodes.

Berlin FHI
Theory Department
Fritz-Haber-Institut

Group Webpage

Team Coordinator

Prof. Matthias Scheffler, Prof. Arno Schindlmayr, and Dr. Patrick Rinke

Associate Members

Prof. Arno Schindlmayr (Universität Paderborn), Dr. Christoph Freysoldt (Max-Planck-Institut Für Eisenforshung, Düsseldorf)

Topics

Density-functional theory and many-body-perturbation in the GW approximation: development and application to systems ranging from small molecules to bulk insulators, surfaces and thin films.

MPI Halle
Theory Department
Max-Planck-Institut für Mikrostrukturphysik

Group Webpage

Team Coordinator

Prof. Hardy Gross

Associate Members

Dr. Gianluca Stefanucci (Università degli Studi di Roma “Tor Vergata”), Dr. Esa Räsänen (University of Jyväskylä)

Topics

Time-dependent quantum phenomena, Quantum optimal control theory, Superconductivity, Non-collinear magnetism.

Jena
Institut für Festkörpertheorie und -optik
Friedrich-Schiller Universität

Group Webpage

Team Coordinator

Prof. Friedhelm Bechstedt and Dr. Jürgen Furthmüller

Topics

Development in MBPT (GW and BSE); applications of DFT (organic molecules and surfaces), TDDFT (nanostructures), and MBPT (wide band gap materials, systems with shallow d states, crystals with magnetic ordering).

Louvain-la-Neuve
Unité de Physico-Chimie et de Physique des Matériaux
Université Catholique de Louvain

Group Webpage

Team Coordinator

Prof. Xavier Gonze, with other team leaders Prof. Gian-Marco Rignanese, Prof. Jean-Christophe Charlier

Associate Members

Prof. Matthieu Verstraete (Université de Liège)
Dr. Myrta Grüning (University of Coimbra, Portugal)

Topics

Software development (MBPT, TDDFT and vibrational spectroscopies). Quantum Transport in nanotubes, and hybrid metal/organic nanosystems (spintronics). MBPT applied to high-k dielectrics and their interface with Si.

Lund
Department of Solid-State Theory
Lunds Universitet

Team Coordinator

Prof. Carl-Olof Almbladh and Prof. Ulf von Barth

Topics

Quantum Transport, Development of new functionals, Non-equilibrium Green functions, Time dependent density functional theory, Spectral properties of molecules and solids, Photoemission.

Milan
Dipartimento di Fisica
Università Statale di Milano
and
Dipartimento di Scienza dei Materiali
Università di Milano-Bicocca

Group Webpage

Team Coordinator

Prof. Giovanni Onida (Milano Bicocca: Prof. Gian Paolo Brivio)

Topics

Density Functional Theory and Many Body Perturbation Theory used as a powerful "theoretical microscope" to study the electronic and optical properties of materials, mainly surfaces and nanostructures at the atomic scale.

Palaiseau
Laboratoire des Solides Irradiés
Ecole Polytechnique, CNRS, CEA

Group Webpage

Team Coordinator

Dr. Lucia Reining

Network Administrator

Gaëlle Bruant

Associate Members

Dr. Fabien Bruneval (CEA-Saclay), Dr. Valerio Olevano (CNRS-Institut NEEL, Grenoble)

Topics

Development in MBPT (GW and beyond, Bethe-Salpeter equation) and TDDFT (functionals from MBPT). Non-linear response. Layered (Graphite-like) systems. Biomolecules.

Rome
Dipartimento di Fisica
Università degli Studi di Roma Tor Vergata, CNR, INFM

Group Webpage

Team Coordinator

Prof. Rodolfo Del Sole

Topics

Density-Functional Theory (DFT), Time-Dependent Density-Functional Theory (TDDFT), Many-Body Perturbation Theory (GW, BSE, vertex corrections), Optical and Energy Loss Spectroscopy at Surfaces and Interfaces, Nanowires, Nanodots, Systems of biological interest.

San Sebastián
Department of Materials Science
University of the Basque Country
andCentro-Mixto CSIC-UPV/EHU

Group Webpage

Team Coordinator

Prof. Angel Rubio

Associate Members

Dr. Miguel Marques (Universidade de Coimbra), Dr. Ludger Wirtz (IEMN, Lille), Dr. Daniele Varsano (Università degli studi di Modena e Reggio Emilia), Dr. Pablo García-Gonzáles (UNED, Madrid), Dr. Michel Bockstedte (Universität Erlangen-Nürnberg), Dr. Kristian Sommer Thygesen (Danmarks Tekniske Universitet), Prof.Dr. Fernando Nogueira (Universidade de Coimbra)

Topics

Quantum Transport, Developments of new functionals in TDDFT, density matrix approaches, excited state dynamics, Biophysics and Nanotubes.

York
Physics Department
University of York

Group Webpage

Team Coordinator

Prof. Rex W. Godby

Network Administrator

Tony Patman

Associate Members

Dr. Peter Bokes (Slovenská technická univerzita v Bratislave)

Topics

Calculations of the electronic structure and total energy in nanostructures and novel materials; Simulation of electronic transport through nanostructures, including electron-electron effects; Analysis and development of functionals for time-dependent density-functional theory beyond the usual local-density approximation.

CPHT
CPHT
Ecole Polytechnique

Group Webpage

Team Coordinator

Prof. A. Georges (head), S. Biermann (contact point)

Topics

Calculations of the electronic properties of strongly correlated materials. Development in Dynamical Mean Field Theory (DMFT).

Jyväskylä
University of Jyväskylä

Group Webpage

Team Coordinator

Dr. R. van Leeuwen

Topics

Theoretical description of nonequilibrium phenomena in many-body systems. Examples are molecular conduction and atoms, molecules and quantum dots exposed to short laser pulses. Development in non-equilibrium Green's function theory and TDDFT.

Leoben
University of Leoben

Group Webpage

Team Coordinator

Prof. C. Ambrosch-Draxl

Topics

Organic semiconductors, metal alloys, and high temperature superconductors. Code development is mainly based on the all-electron full-potential linearized augmented planewave (LAPW) method.

Modena S3
S3 and Università di Modena e Reggio Emilia

Group Webpage

Team Coordinator

Prof. E. Molinari and Prof. S. Ossicini

Topics

Calculations of the electronic properties of nanoclusters. Biological systems.

Rhône-Alpes
Rhône-Alpes ETSF - Grenoble

Group Webpage

Team Coordinator

Prof. Alain Pasturel

Topics

(TD)DFT, MBPT, NEGF and QMC to address Photochemistry, Quantum Transport, BCS-Eliashberg Superconductivity, Magnetic phases and Magnons on Disordered systems, Nanostructures, 2D- and technological systems. O(N) methodological developments.

The ETSF Grenoble is

INPG SIMaP theory group, CNRS Néel MCMF theory, UJF DCM theory group, CEA DRFMC L_Sim LETI-MINATEC theory group, CNRS LP2MC QMC group, CNRS LPMCN Lyon theory.

USA
Seattle, Berkeley, Gaithersburg, USA

Team Coordinator

Prof. J.J. Rehr, Prof. S. G. Louie, Prof. E. L. Shirley

Topics

Excited state electronic structure theory, X-ray spectroscopy, Optical response, Development of shared computer codes.

Vienna
University of Vienna

Team Coordinator

Prof. Georg Kresse

Topics

Time dependent density functional theory implementation, as well as a GW and Bethe Salpeter implementation for the projector augmented wave (PAW) method, which is particularly beneficial for heavier elements, where the construction of accurate pseudo potentials is often rather difficult (semi-core s, p and d states). Coupled cluster methods, including the development of an equation of motion coupled cluster code (EOM-CCSD) for solids. Vienna ab initio simulation package (VASP).