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

ALESSANDRO LAIO (CSCS Science Division, Zürich, Switzerland)

An Efficient Method to Reconstruct Multidimensional Free Energy Surfaces by Molecular Dynamics

ALFREDO PASQUARELLO (EPFL, Lausanne, Switzerland)

Ab-initio Molecular Dynamics in a finite Homogeneous Electric Field

ANDREW WILLIAMSON (Lawrence Livermore National Laboratory, Livermore, U.S.A.)

Linear-Scaling QMC

ANTON KOKALJ (Jozef Stefan Institute, Ljubljana, Slovenia)

The Interaction of Ethylene with Prefect, Defective and Oxygen Covered Silver Surfaces

BJÖRN WINKLER (Johann Wolfgang Goethe-Universität, Frankfurt, Germany)

Recent Progress in Computational Crystallography

BJØRK HAMMER (Institute of Physics & Astronomy, University of Aarhus, Denmark)

The Reactivity of Metal Films and Metal clusters on Oxide Supports

DAVID CEPERLEY (University of Illinois and NCSA, Urbana, U.S.A.)

Coupled Electron-Ion Monte Carlo

FRANCESCO MAURI (Universite Pierre et Marie Curie, Paris, France)

Ab-initio Calculation of Vibrational Raman Spectra in Large Systems

GIULIA GALLI (Lawrence Livermore National Laboratory, Livermore, U.S.A.)

Ab-initio Simulations of Molecular Fluids: Structural and Electronic Properties and the Influence of a Magnetic Field

HANNES JONSSON (University of Washington, Seattle, U.S.A.)

Multiple Time Scale Simulations of Solids

JORGE INIGUEZ (Rutgers University, Piscataway, U.S.A.)

First-Principles Approach to Insulators in Finite Electric Fields

JUERG HUTTER (Physikalisch-Chem Institute, Zürich, Switzerland)

Force Calculations within the Tamm-Dancoff Approximation to TDDFT

KARSTEN REUTER (FOM Instituut voor Atoom - en Molecuulfysica, Amsterdam, The Netherlands)

First Principles, Atomistic Thermodynamics for Oxidation Catalysis

KAZUO KITAURA (Research Institute for Computational Sciences, Tsukuba, Japan)

Ab-initio Fragment Orbital Method and its Application to Large Bio-Molecules

KURT STOKBRO (MIC - Mikroelektronik Centret, Lyngby, Denmark)

Ab-Initio Electron Transport Calculations with TranSIESTA

LUCIA REINING (Laboratoire des Solides Irradies, Ecole Polytechnique, Palaiseau, France)

Electron-Hole Excitations in the Quasiparticle Picture and in the Density-Functional Framework

MARK VAN SCHILFGAARDE (Arizona State University, Tempe, U.S.A.)

A Full-Potential All-Electron Implementation of the GW Method

MASSIMILIANO DI VENTRA (Virginia Technical, Blacksburg, VA, U.S.A.)

Electronic Transport in Nanoscale Conductors from First Principles

MIKE KLEIN (University of Pennsylvania, Philadelphia, U.S.A.)

Special Talk on: Biomolecules at Soft Interfaces

OLE KROG ANDERSON (Max-Planck-Institut für Festkoerperforschung, Stuttgart, Germany)

What is special about MgB2 Minerals

PAOLO CARLONI (SISSA and DEMOCRITOS, Trieste, Italy)

Breaking the Peptide Bond in Enzymes and in Aqueous Solution

RALPH GEBAUER (Princeton University, U.S.A. and ICTP)

A New Open Quantum System Approach for the Calculation of Non-Equilibrium Transport Properties

RENATA WENTZCOVITCH (University of Minnesota, U.S.A.)

Thermoelasticity of Mantle Minerals from First Principles

SHIWEI ZHANG (College of William and Mary, Williamsburg, U.S.A.)

Continuum Quantum Monte Carlo Method Using Random Walks with Slater Determinants

SOHRAB ISMAIL-BEIGI (University of California, Berkeley, U.S.A.)

Calculation of Ab Initio Forces for Optically Excited States

STEFANO DE GIRONCOLI (SISSA and DEMOCRITOS, Trieste, Italy)

LDA+U Calculation of Iron-containing Minerals

STEPHEN FAHY (University College, Cork, Ireland)

Energy Minimization for VMC Wave Function

TCHAVDAR TODOROV (Queen's University Belfast, U.K.)

Electron-Phonon Interaction in Atomic Wires

VOLKER HEINE (Cavendish Laboratory (TCM), Cambridge, U.K.)

Closing Remarks

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