12th International Workshop on Computational Physics and Material Science: Total Energy and Force Methods

A. GARCIA & J. WAKELIN (Univ. del País Vasco, Bilbao, Spain & Cambridge Univ., UK)

Software tools for data interchange

A. OSHIYAMA (University of Tsukuba, Japan)

Nano-shapes and electronic properties of carbon materials

A.N. SMOGUNOV (SISSA & INFM DEMOCRITOS, Trieste, Italy & Voronezh State University, Russia)

Electron transport in magnetic nanocontacts

C. FILIPPI (Inst.-Lorentz Univ. Leiden, the Netherlands)

Excitation energies of photoactive molecules from Quantum Monte Carlo

D. ALFE' (London, UK)

The melting curve of MgO from first principles calculations

E.K.U. GROSS (Freie Univ. Berlin, Germany)

DFT for superconductivity (theory)

F. DE ANGELIS (ISTM - CNR, Università di Perugia, Italy)

A time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles

F. GIUSTINO (EPFL & IRMMA, Switzerland)

Dielectric permittivity across interfaces in the atomic-scale limit

F. WILLAIME (CEA Saclay, France)

Kinetics of radiation defects in iron from first principles

I. SOUZA (UC Berkeley, USA)

Dynamics of Berry-phase polarization in time-dependent electric fields

J. JUNQUERA (Universidad de Cantabria, Spain)

Software tools for data interchange

J.-L. FATTEBERT (LLNL, USA)

Linear scaling first-principles molecular dynamics with controlled accuracy

J.C. GROSSMAN (LLNL, USA)

Efficient Quantum Monte Carlo energies for molecular dynamics simulations

J.J. MORTENSEN (Technical University of Denmark)

An XML-format for atomic PAW setups

J.M. SOLER (UNAM, Spain)

Fast and reliable STM/STS simulations

L. SEIJO (UNAM, Spain)

Mosaico: a parallel, linear-scaling method for large molecules and embedded clusters

M. CHALLACOMBE (LANL, USA)

New developments in linear scaling electronic structure theory: the perturbed projector for ab-initio response theory and exact Hartree-Fock exchange in the condensed phase

M. FUCHS (Max-Planck-Gesellschaft Berlin, Germany)

Diffusion Monte Carlo study of hydrogen bonded systems

M. HEAD-GORDON (UC Berkeley & Lawrence Berkeley National Lab., USA)

Fast electron correlation methods for molecules

M. LAZZERI (LMCP Paris, France)

Kohn anomalies and electron-phonon interactions in graphite

M. VEITHEN (University of Liege, Belgium)

Computation of non-linear optical properties from density functional theory

N. BONINI (SISSA & INFM DEMOCRITOS, Trieste, Italy)

Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111)

N. MANINI (Università di Milano, Italy)

Jahn-Teller spectral fingerprint in molecular photoemission: C60

N. MARZARI (MIT, USA)

Electronic structure and quantum conductance of nanostructures: the case of functionalized nanotubes

O. DIÉGUEZ (Rutgers University, USA)

First-principles simulations at constant electric polarization

P. GIANNOZZI (Scuola Normale Superiore Pisa & DEMOCRITOS, Italy)

The Quantum-Espresso software distribution

P. MURRAY-RUST (University of Cambridge, UK)

Modular approaches to computational chemistry

R. MARTIN (University of Illinois, Urbana, USA)

Closing remarks

S. LOUIE (UC Berkeley & Lawrence Berkeley National Lab., USA)

Ab-initio study of the photo-excited state: nanotubes to self-trapped excitons

S. MASSIDDA (INFM SLACS, Università di Cagliari, Italy)

DFT for superconductivity (applications)

S.A. BONEV (Dalhousie University, Canada)

Ab-initio simulations of phase transitionds in dense hydrogen

S.Y. SAVRASOV (New Jersey Institute of Technology, USA)

Spectral density functionals for electronic structure calculations

W. ANDREONI (IBM Research, Zürich, Switzerland)

The role of ab-initio molecular simulations in computational biology

X. BLASE (CNRS & Univ. Claude Bernard, Lyon, France)

From plastic to superconducting properties of covalent clathrates

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