Probing Potential Energy Surfaces
International
workshop at the Gornergrat Kulm hotel
April 17 - 23, 1999
Organizers:
A. Groß (TU München),
J. Neugebauer,
M. Scheffler (FHI Berlin)
The meeting starts on
April 17, 1999, Saturday evening at 19:00
and ends on
April 23, 1999, Friday morning at 11:00.
Conference site is the
Gornergrat Kulm hotel (at a height of 3,100 m)
at the terminus of the Gornergratbahn.
Contents:
Further impressions of the conference site
Transportation
Conference Fee
Program
Scope of the workshop:
Over the last years there has been continuing progress in the development and
application of ab initio total-energy methods for describing and
predicting materials properties, chemical reaction rates, and crystal growth
parameters. These methods probe the potential energy surface in order to
determine the equilibrium configuration of a particular system and/or potential
energy barriers for certain processes and/or attempt frequencies. The workshop
is quite interdisciplinary in nature, bringing together scientists
with different backgrounds, as for example in condensed matter physics,
materials science, computational physics, chemistry, and industry.
There will be experts of the field of total-energy calculations,
scientists who develop or enhance methods, and those who apply the
information gained from these total-energy calculations.
The goal is to discuss current issues and perspectives in the
theoretical modeling of chemisorption, chemical reactions, and
crystal growth. There will be discussions of concepts and methods,
and applications to materials such as metals, semiconductors, and
insulators.
Attendance is by invitation only, the maximum number of participants
is 30. There will be talks (theory sessions) in the morning
(8:30-11:00 a.m.) and in the evening (20:00-22:00).
In between there will be ample time for informal discussions and
practical (e.g. skientific) sessions on the workshop's topic.
We also plan an excursion.
Some further impressions of the conference site:
Conference Hotel
(JPG, 53kB) |
Conference Hotel
(JPG, 1215kB) |
Gornergratbahn
(JPG, 44kB) |
Matterhorn
(JPG, 232kB) |
Transportation
To reach the hotel, you have to take the Gornergratbahn.
To get some general information about Zermatt, in particular on transportation,
click here. To look up train connections
within and to and from Switzerland, click
here.
Conference Fee:
There are two options for lodging:
- lodging in a double room
- The conference fee is SFr. 556,-- and includes
- the fee for the conference room,
- dinner from Saturday until Thursday and
Breakfast from Sunday until Friday.
- lodging in a double room for 6 nights (starting
saturday night); shower and WC as community
facilities.
- extra nights (if you like to stay longer) cost SFr. 80,--
per person per night (incl. breakfast and dinner).
- accompanying friend pays SFr. 80,-- per night (and no
conference fee).
- lodging in a single room
- The conference fee is SFr. 700,-- and differs from option #1
as such that lodging is in a single room. Extra nights cost
SFr. 102,-- per person per night (incl. breakfast and
dinner).
Program:
The program is subject to changes, i.e.,
when weather conditions suggest to continue with talks
during the day time, sessions scheduled at the end of the
meeting will be shifted forward.
Saturday, April 17
18:30-19:50 Dinner
19:50-20:00 Opening remarks
Session: Advances in electronic structure theory I
Chairperson: Matthias Scheffler
20:00-20:40
- Peter Blaha (Technische Universität Wien/Austria):
Comparison shopping of various GGAs and Meta-GGAs in solids
20:40-21:20
- Xavier Gonze (Université Catholique de Louvain/Belgium):
Excitation energies in Density Functional Theory
21:20-22:00
- Oleg Pankratov (Universität Erlangen/Germany):
Hydrodynamic theory of an electron gas
Sunday, April 18
8:00-9:00 Breakfast
Session: Semiconductor Surfaces
Chairperson: Jörg Neugebauer
9:00-9:40
- Steve C. Erwin (NRL, Washington D.C./USA):
Vacancy-line interactions in Ga/Si(112)
9:40-10:20
- Günther Schwarz (FHI, Berlin/Germany):
Electronic properties of III-V semiconductor surfaces with point
and line defects
10:20-11:00
- Michel Bockstedte (Universität Erlangen/Germany):
Jahn-Teller distortion of the arsenic vacancy complex in silicon:
an ab initio study
18:30-20:00 Dinner
Session: Kinetics and Thermodynamics
Chairperson: Wilhelm Brenig
20:00-20:40
- Matthias Scheffler (FHI, Berlin/Germany):
Ab initio Surface Thermodynamics
20:40-21:20
- Anna Delin (FHI, Berlin/Germany):
Monte Carlo simulation techniques -
from High Energy Physics to Biochemical Reactions
21:20-22:00
- Tosja Zywietz (FHI, Berlin/Germany):
Surfactants and adatom kinetics at GaN surfaces
Monday, April 19
8:00-9:00 Breakfast
Session: Diffusion and Growth
Chairperson: Steve Erwin
9:00-9:40
- Rossitza Pentcheva (FHI, Berlin/Germany):
Ab initio study of Surface Diffusion and Growth of Co/Cu(001)
9:40-10:20
- Annabella Selloni (Université de Genève/Switzerland):
Growth and diffusion of copper on the MgO(100) surface
10:20-11:00
- Peter Kratzer (FHI, Berlin/Germany):
Density-functional theory studies on microscopic processes of
GaAs growth
18:30-20:00 Dinner
Session: Electronically excited states
Chairperson: Axel Groß
20:00-20:40
- Thorsten Klüner (FHI, Berlin/Germany):
Theoretical investigation of laser induced desorption of small
molecules from oxide surfaces: A first principles study
20:40-21:20
- Karsten Reuter (FHI, Berlin/Germany):
Hot electron lifetimes from Ballistic Electron Emission Microscopy
Tuesday, April 20
8:00-9:00 Breakfast
Session: Reaction Dynamics
Chairperson: Peter Kratzer
9:00-9:40
- Axel Groß (Technische Universität München/Germany):
Ab initio molecular dynamics with 100,000 trajectories
9:40-10:20
- Kristen A. Fichthorn (Pennsylvania State University,
University Park, PA/USA):
Accelerated molecular dynamics of rare events
10:20-11:00
- Wilhelm Brenig (Technische Universität München/Germany):
Hydrogen adsorption and desorption dynamics at silicon surfaces:
ab initio guided modelling
18:30-20:00 Dinner
Session: Advances in electronic structure theory II
Chairperson: Roberto Car
20:00-20:40
- Giovanni B. Bachelet (Università Roma La Sapienza, Rom/Italy):
Quantum Monte Carlo for realistic and model many-electron systems
20:40-21:20
- Arno Schindlmayr (FHI, Berlin/Germany):
GW approximation (title tentative)
Wednesday, April 21
8:00-9:00 Breakfast
Session: Catalysis and Reactivity
Chairperson: Bjørk Hammer
This session may be shifted to the evening depending on the specific
plans for the excursion
9:00-9:40
- Peter E. Blöchl (IBM Research Laboratory,
Rüschlikon/Switzerland):
Search for new Hydroamination catalysts
9:40-10:20
- Paulo Piquini (FHI, Berlin/Germany):
Hardness, softness and reactivity
10:20-11:00
- Anne Chaka (The Lubrizol Corporation, Wickliffe/Ohio/USA):
Probing the Reactivity of Iron Surfaces
18:30-20:00 Conference Dinner
Thursday, April 22
8:00-9:00 Breakfast
Session: Methods
Chairperson: Annabella Selloni
9:00-9:40
- Ole Krogh Andersen (MPI für Festkörperforschung,
Stuttgart/Germany):
3rd generation LMTO
9:40-10:20
- Karlheinz Schwarz (Technische Universität Wien/Austria):
Full-potential LAPW calculations using the WIEN code.
10:20-11:00
- Dimitrios A. Papaconstantopoulos (NRL, Washington D.C./USA):
Application of the NRL Tight-Binding Method to Surfaces and
Defects
18:30-20:00 Dinner
Session: Interaction potentials
Chairperson: Giovanni Bachelet
20:00-20:40
- Bjørk Hammer (Aalborg Universitet/Denmark):
The interaction potentials for reactions at metal and alloy
surfaces
20:40-21:20
- Sönke Lorenz (FHI, Berlin/Germany):
Representing high-dimensional ab initio potential
energy surfaces with neural networks
21:20-22:00
- Roberto Car (IRRMA, Lausanne/Switzerland):
Title to be announced
Friday, April 23
8:00-9:00 Breakfast
Session: Complex systems
Chairperson: Dimitrios Papaconstantopoulos
9:00-9:40
- Claudia Ambrosch-Draxl (Institut für Theoretische Physik,
Universität Graz/Austria):
Ab initio investigation of polymers and oligomers
9:40-10:20
- Harald Brune (EPFL, Lausanne/Switzerland):
Probing Potential Energy Surfaces with Variable-Temperature STM
10:20-11:00
- Neville Richardson (University of St Andrews/UK):
Competition between lateral interactions and substrate requirements
in ordered chemisorption of complex molecules
11:00 Departure
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This page was created by
Axel Groß, last updated on April 8, 1999.