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XI INTERNATIONAL WORKSHOP
ON COMPUTATIONAL PHYSICS AND MATERIALS SCIENCE:
TOTAL ENERGY AND FORCE METHODS
16-18 January 2003, Trieste (Italy)
Organizing Committee:
Richard Martin, Mike Finnis, and Stefano Baroni
This edition of the conference is specially
Dedicated to Kiyoyuki Terakura and Richard Martin
on the occasion of their sixtieth birthday
Program
Thursday
| 8:40 | Opening |
| Novel Materials |
| 8:50 | Ole Krog Andersen (Max Planck Institut für Festkoerperforschung, Stuttgart, Germany), Special talk on: What is special about MgB2 |
| Minerals |
| 9:30 | Björn Winkler (Johann Wolfgang Goethe-Universitaet, Frankfurt a. M., Germany), Recent Progress in Computational Crystallography |
| 10:00 | Renata Wentzcovitch (University of Minnesota, USA), Thermoelasticity of Mantle Minerals from First Principles |
| 10:30 | Stefano de Gironcoli (SISSA and DEMOCRITOS, Trieste, Italy), LDA+U calculation of Iron-containing Minerals |
| 11:00 | Break |
| Chemistry and Catalysis |
| 11:30 | Bjørk Hammer (Institute of Physics and Astronomy, University of Aarhus, DK), The reactivity of metal films and metal clusters on oxide supports |
| 12:00 | Anton Kokalj (Jozef Stefan Institute, Ljubljana, Slovenia), The Interaction of Ethylene with Perfect, Defective, and Oxygen Covered Silver Surfaces
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| 12:20 | Karsten Reuter (FOM Instituut voor Atoom - en Molecuulfysica, Amsterdam, The Netherlands), First-principles, atomistic thermodynamics for oxidation catalysis |
| 12:40 - 2:30 | Lunch |
| Excited states and excited-state dynamics |
| 2:30 | Lucia Reining (Laboratoire des Solides Irradies, Ecole Polytechnique, Palaiseau, France), Electron-hole excitations in the quasiparticle picture and in the density-functional framework |
| 3:00 | Juerg Hutter (Physikalisch-Chem Institute, Zürich, CH), Force calculations within the Tamm-Dancoff approximation to TDDFT |
| 3:30 | Sohrab Ismail-Beigi (University of California, Berkeley, USA), Calculation of Ab Initio Forces for Optically Excited States |
| 4:00 | Mark van Schilfgaarde (Arizona State University, Tempe, USA), A full-potential all-electron implementation of the GW method |
| 4:30 - 5:00 | Break |
| Community Codes for Electronic Structure |
| 5:00 - 6:30 | Round table on Community codes for electronic-structure calculations: present status, open issues, and future perspectives |
| Posters |
| 6:30 | Traditional poster session with cheese, prosciutto, soft drinks, and wine. Poster will be up all meeting |
Friday
| Electric and magnetic fields in condensed matter |
| 9:00 | Giulia Galli (Lawrence Livermore National Laboratory, Livermore, USA), Ab-initio simulations of molecular fluids: structural and electronic properties and the influence of a magnetic field |
| 9:30 | Francesco Mauri (Universite' Pierre et Marie Curie, Paris, France), Ab-initio calculation of vibrational Raman spectra in large systems |
| 10:00 | Alfredo Pasquarello (EPFL, Lausanne, CH), Ab initio molecular dynamics in a finite homogeneous electric field |
| 10:20 | Jorge Iniguez (Rutgers University, Piscataway, USA), First-principles approach to insulators in finite electric fields |
| 10:40 | Break |
| Bridging the time and length scales |
| 11:00 | Hannes Jonsson (University of Washington, Seattle, USA), Multiple time scale simulations of solids |
| 11:30 | Alessandro Laio (CSCS Science Division, Zürich, CH), An efficient method to reconstruct multidimensional free energy surfaces by molecular dynamics |
| 12:00 | Cristoph Dellago (University of Vienna, Vienna, Austria), Exploring complex dynamics with transition path sampling |
| 12:30 - 2:30 | Lunch |
| Transport |
| 2:30 | Massimiliano Di Ventra (Virginia Tech, Blacksburg, VA, USA), Electronic transport in nanoscale conductors from first principles |
| 3:00 | Tchavdar Todorov (Queen's University of Belfast, UK), Electron-phonon interaction in atomic wires |
| 3:30 | Ralph Gebauer (Princeton University, USA, and ICTP), A new open quantum system approach for the calculation of non-equilibrium transport properties |
| 4:00 | Kurt Stokbro (MIC - Mikroelektronik Centret, Lyngby, Denmark), Ab initio electron transport calculations with TranSIESTA |
| 4:30 | Break |
| 5:00 | Free Time - Posters up |
| 6:00 | Conference Dinner: an aperitif will be offered in honor of Richard Martin and Kiyoyuki Terakura. |
Saturday
| Quantum Monte Carlo |
| 9:00 | David Ceperley (University of Illinois and NCSA, Urbana, USA), Coupled Electron-Ion Monte Carlo |
| 9:30 | Stephen Fahy (University College, Cork, Ireland), Energy minimization for VMC wave functions |
| 9:50 | Andrew Williamson (Lawrence Livermore National Laboratory, USA), Linear-scaling QMC |
| 10:10 | Shiwei Zhang (College William and Mary, Williamsburg USA), Continuum quantum Monte Carlo method using random walks with Slater determinants |
| 10:30 - 11:00 | Break |
| Biomolecular materials |
| 11:00 | Paolo Carloni (SISSA and DEMOCRITOS, Trieste, Italy), Breaking the peptide bond in enzymes and in aqueous solution |
| 11:30 | Kazuo Kitaura (Research Institute for Computational Sciences, Tsukuba, Japan), Ab initio fragment orbital method and its application to large bio-molecules |
| 12:00 | Mike Klein (University of Pennsylvania, Philadelphia, USA), Special talk on: Biomolecules at Soft Interfaces |
| 12:40 | Closing Remarks
Volker Heine (Cavendish Laboratory (TCM), Cambridge, UK) |
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