CDSAGENDA V.5 Eleventh International Workshop on Computational Physics and Material Science: Total Energy and Force Methods

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

Start Time:

16 January 2003 at 08:40

Ends On:

18 January 2003

Location:

Trieste - Italy

Venue:

MB-Lecture Hall

Organizer(s):

R. Martin, M. Finnis, S. Baroni

Material:

no notes available

Novel Materials

Room: Main Building Main Lecture Hall

16 January 2003

08:40
08:50

Opening

10'

08:50
09:30

What is special about MgB2 Minerals

40'

Ole Krog Anderson
Max-Planck-Institut für Festkoerperforschung, Stuttgart, Germany

09:30
10:00

Recent Progress in Computational Crystallography

30'

Björn Winkler
Johann Wolfgang Goethe-Universität, Frankfurt, Germany

10:00
10:30

Thermoelasticity of Mantle Minerals from First Principles

30'

Renata Wentzcovitch
University of Minnesota, U.S.A.

10:30
11:00

LDA+U Calculation of Iron-containing Minerals

30'

Stefano de Gironcoli
SISSA and DEMOCRITOS, Trieste, Italy

11:00
11:30

Coffee Break

30'

Room: Main Building, Lobby

Chemistry and Catalysis

Room: Main Building Main Lecture Hall

16 January 2003

11:30
12:00

The Reactivity of Metal Films and Metal clusters on Oxide Supports

30'

Bjørk Hammer
Institute of Physics & Astronomy, University of Aarhus, Denmark

12:00
12:20

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

20'

Anton Kokalj
Jozef Stefan Institute, Ljubljana, Slovenia

12:20
12:40

First Principles, Atomistic Thermodynamics for Oxidation Catalysis

20'

Karsten Reuter
FOM Instituut voor Atoom - en Molecuulfysica, Amsterdam, The Netherlands

12:40
14:30

Lunch Break

01h50'

Room: Main Building Cafeteria

Excited States and Excited-State Dynamics

Room: Main Building Main Lecture Hall

16 January 2003

14:30
15:00

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

30'

Lucia Reining
Laboratoire des Solides Irradies, Ecole Polytechnique, Palaiseau, France

15:00
15:30

Force Calculations within the Tamm-Dancoff Approximation to TDDFT

30'

Juerg Hutter
Physikalisch-Chem Institute, Zürich, Switzerland

15:30
16:00

Calculation of Ab Initio Forces for Optically Excited States

30'

Sohrab Ismail-Beigi
University of California, Berkeley, U.S.A.

16:00
16:30

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

30'

Mark van Schilfgaarde
Arizona State University, Tempe, U.S.A.

16:30
17:00

Coffee Break

30'

Room: Main Building, Lobby

Community Codes for Electronic Structure

Room: Main Building Main Lecture Hall

16 January 2003

17:00
18:30

Round Table on Community Codes for Electronic-Structure Calculations: Present Status, Open Issues, and Future Perspectives Posters

01h30'

18:30
18:30

Traditional Poster Session with Cheese, Prosciutto, Soft Drinks and Wine. Posters will be up all meeting

Room: Main Building, Lobby

Electric and Magnetic Fields in Condensed Matter

Room: Main Building Main Lecture Hall

17 January 2003

09:00
09:30

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

30'

Giulia Galli
Lawrence Livermore National Laboratory, Livermore, U.S.A.

09:30
10:00

Ab-initio Calculation of Vibrational Raman Spectra in Large Systems

30'

Francesco Mauri
Universite Pierre et Marie Curie, Paris, France

10:00
10:20

Ab-initio Molecular Dynamics in a finite Homogeneous Electric Field

20'

Alfredo Pasquarello
EPFL, Lausanne, Switzerland

10:20
10:40

First-Principles Approach to Insulators in Finite Electric Fields

20'

Jorge Iniguez
Rutgers University, Piscataway, U.S.A.

10:40
11:00

Coffee Break

20'

Room: Main Building, Lobby

Quantum Monte Carlo

Room: Main Building Main Lecture Hall

17 January 2003

11:00
11:30

Coupled Electron-Ion Monte Carlo

30'

David Ceperley
University of Illinois and NCSA, Urbana, U.S.A.

11:30
11:50

Energy Minimization for VMC Wave Function

20'

Stephen Fahy
University College, Cork, Ireland

11:50
12:10

Linear-Scaling QMC

20'

Andrew Williamson
Lawrence Livermore National Laboratory, Livermore, U.S.A.

12:10
12:30

Continuum Quantum Monte Carlo Method Using Random Walks with Slater Determinants

20'

Shiwei Zhang
College of William and Mary, Williamsburg, U.S.A.

12:30
14:30

Lunch Break

02h00'

Room: Main Building Cafeteria

Transport

Room: Main Building Main Lecture Hall

17 January 2003

14:30
15:00

Electronic Transport in Nanoscale Conductors from First Principles

30'

Massimiliano Di Ventra
Virginia Technical, Blacksburg, VA, U.S.A.

15:00
15:30

Electron-Phonon Interaction in Atomic Wires

30'

Tchavdar Todorov
Queen's University Belfast, U.K.

15:30
16:00

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

30'

Ralph Gebauer
Princeton University, U.S.A. and ICTP

16:00
16:30

Ab-Initio Electron Transport Calculations with TranSIESTA

30'

Kurt Stokbro
MIC - Mikroelektronik Centret, Lyngby, Denmark

16:30
17:00

Coffee Break

30'

Room: Main Building, Lobby

17:00
18:00

Free Time - Posters Up

01h00'

Room: Main Building, Lobby

18:00
18:00

Conference Dinner - "Antica Trattoria Suban", Trieste

Bridging the Time and Length Scales (Saturday)

Room: Main Building Main Lecture Hall

18 January 2003

09:00
09:30

Multiple Time Scale Simulations of Solids

30'

Hannes Jonsson
University of Washington, Seattle, U.S.A.

09:30
10:00

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

30'

Alessandro Laio
CSCS Science Division, Zürich, Switzerland

10:00
10:30

Coffee Break

30'

Room: Main Building, Lobby

Biomolecular Materials (Saturday)

Room: Main Building Main Lecture Hall

18 January 2003

10:30
11:00

Breaking the Peptide Bond in Enzymes and in Aqueous Solution

30'

Paolo Carloni
SISSA and DEMOCRITOS, Trieste, Italy

11:00
11:30

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

30'

Kazuo Kitaura
Research Institute for Computational Sciences, Tsukuba, Japan

11:30
12:10

Special Talk on: Biomolecules at Soft Interfaces

40'

Mike Klein
University of Pennsylvania, Philadelphia, U.S.A.

12:10
12:30

Closing Remarks

20'

Volker Heine
Cavendish Laboratory (TCM), Cambridge, U.K.