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lecture

Start Time:

13 January 2005 at 08:00

Ends On:

15 January 2005

Location:

Trieste - Italy

Venue:

MB (MLH)

Organizer(s):

G. Galli, E. Artacho, A. Dal Corso

Description:

This Workshop will follow the series started in Oxford (1983) and continued in Braunschweig (1984) and in Trieste (1987, 1989, 1991, 1993, 1995, 1997, 1999, 2001, 2003). Following the tradition of the previous meetings, the Workshop will be devoted to recent advances in computational condensed matter physics, based on realistic calculations of the electronic structure of polyatomic systems.

The activity will be held at the Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy, from 13 to 15 January 2005 with the co-sponsorship of the International School for Advanced Studies (SISSA), INFM DEMOCRITOS National Simulation Center, European Science Foundation\'s Psi-k Programme , Materials Computation Center (UIUC), Travel Program for Young Scientists and of the Lawrence Livermore National Laboratory (LLNL).

As in previous events of this series, the Workshop will consist of invited talks with ample space devoted to discussion.


ORGANIZING COMMITTEE

G. Galli, Lawrence Livermore National Lab, USA --- e-mail: galligygi1@llnl.gov
E. Artacho, University of Cambridge, UK --- e-mail: emilio@esc.cam.ac.uk
A. Dal Corso, SISSA and DEMOCRITOS, Trieste, Italy --- e-mail: dalcorso@sissa.it


SCIENTIFIC COMMITTEE

A. Baldereschi, EPF Lausanne, Switzerland
S. Baroni, SISSA & DEMOCRITOS, Trieste, Italy
G. Galli, Lawrence Livermore National Lab, USA
M. Gillan, University College of London, UK
X. Gonze, PCPM, Louvain-la-Neuve, Belgium
E. Koch, Forschungszentrum Jülich, Germany
J. Ihm , Seoul National University, Seoul, Korea
S. Louie, University of California at Berkeley, USA
K. Kunc, CNRS, Univ. P. & M. Curie Paris, France
R. Needs, University of Cambridge, UK
P. Ordejon, ICMAB-CSIC, Barcelona, Spain
M. Parrinello, ETHZ & CSCS, Zürich, Switzerland
D. Vanderbilt, Rutgers University, Piscataway, USA

TOPICS COVERED INCLUDE:

• Density-functional molecular dynamics
• Large-scale electronic structure
calculations
• Linear-scaling methods
• Density-functional theory beyond the
local-density approximation
• Quantum Monte Carlo
• Many-body techniques for real materials
• Multiple time and length scales in
computer simulations
• Relativistic effects in electronic structure
• Computer-science tools
• Applications to:
- Transition states and rates
- Non-equilibrium and non-adiabatic processes
- Electron dynamics and excited states (optical properties)
- Electric polarization, fields and currents
- Surfaces and other low-dimensional systems
- Phase transitions
- New materials
- Catalysis
- Core levels
- Geophysics
- Liquids
- Magnetism and spintronics
- Nanoscience (nanotribology, transport in nanostructures)
- Biomolecular materials

CALL FOR CONTRIBUTED POSTERS

During the activity there will be a Poster Session. Abstracts must be submitted to the Workshop Secretary, at the address indicated below. The deadline for receipt of contributed papers is 3 December 2004. The recommended format for the abstracts (including title, authors and abridged institutions) is 16 cm (wide) by 11 cm (high). Please send file attachments in PDF or RTF formats.

PARTICIPATION

Scientists from all countries that are members of the UN, UNESCO or IAEA may attend the Workshop. As the activity will be conducted in English, participants should have an adequate working knowledge of that language. As a rule, travel and subsistence expenses for the participants are borne by their home institutions. However, limited funds are available for some applicants who are nationals of, and working in, developing countries, to be selected by the organizers. As scarcity of funds allows travel to be granted only in a few exceptional cases, every effort should be made by candidates to secure support for their fare (or at least half-fare) from their home country. There is no registration fee to attend this activity.

The Request for Participation Forms can be downloaded from this WEB Page (see below).

THE CLOSING DATES FOR THE RECEIPT of requests for participation are:

- 15 OCTOBER 2004 (if requesting financial support and/or requiring visa - please use Form A)
- 15 NOVEMBER 2004 (if neither requesting financial support nor requiring visa; late requests may still be considered if received before 3 December 2004 - please use Form B)

The forms should be completed, signed and returned to:

SMR.1641 c/o Ms. N. Ivanissevich
the Abdus Salam ICTP
Strada Costiera, 11
I-34014 Trieste, Italy

or:
telefax to: +39-040-224163

or:
e-mail to: smr1641@ictp.trieste.it
(please send file attachments only in RTF or PDF formats)

US based scientists requesting travel support from the Materials Computation Center, University of Illinois at Urbana-Champaign (www.mcc.uiuc.edu): please add a remark on the Application Form B indicating that you are applying for NSF funding (for more information, see below under: related links)

Material:

no notes available

13 January 2005
08:00
09:00
REGISTRATION AND ADMINISTRATIVE FORMALITIES
01h00'
09:10
09:20
Opening remarks
10'
13 January 2005
09:20
10:00
Ab-initio study of the photo-excited state: nanotubes to self-trapped excitons
40'
S. Louie
UC Berkeley & Lawrence Berkeley National Lab., USA
10:00
10:30
Fast electron correlation methods for molecules
30'
M. Head-Gordon
UC Berkeley & Lawrence Berkeley National Lab., USA
10:30
11:00
--- Coffee break ---
30'
13 January 2005
11:00
11:30
Dynamics of Berry-phase polarization in time-dependent electric fields
30'
I. Souza
UC Berkeley, USA
11:30
11:50
First-principles simulations at constant electric polarization
20'
O. Diéguez
Rutgers University, USA
11:50
12:10
Dielectric permittivity across interfaces in the atomic-scale limit
20'
F. Giustino
EPFL & IRMMA, Switzerland
12:10
14:10
--- Break ---
02h00'
13 January 2005
14:10
14:40
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
30'
M. Challacombe
LANL, USA
14:40
15:10
Mosaico: a parallel, linear-scaling method for large molecules and embedded clusters
30'
L. Seijo
UNAM, Spain
15:10
15:40
Linear scaling first-principles molecular dynamics with controlled accuracy
30'
J.-L. Fattebert
LLNL, USA
15:40
16:10
--- Coffee break ---
30'
13 January 2005
16:10
16:40
DFT for superconductivity (theory)
30'
E.K.U. Gross
Freie Univ. Berlin, Germany
16:40
17:10
DFT for superconductivity (applications)
30'
S. Massidda
INFM SLACS, Università di Cagliari, Italy
13 January 2005
17:10
17:30
Modular approaches to computational chemistry
20'
P. Murray-Rust
University of Cambridge, UK
17:30
18:00
Software tools for data interchange
30'
A. Garcia & J. Wakelin
Univ. del País Vasco, Bilbao, Spain & Cambridge Univ., UK
18:00
18:20
The Quantum-Espresso software distribution
20'
P. Giannozzi
Scuola Normale Superiore Pisa & DEMOCRITOS, Italy
18:20
18:35
Software tools for data interchange
15'
J. Junquera
Universidad de Cantabria, Spain
18:35
18:55
An XML-format for atomic PAW setups
20'
J.J. Mortensen
Technical University of Denmark
Poster session

Description: Traditional poster session and social get-together.
Posters will be up all meeting

Room: Main Building, Lobby

14 January 2005
09:00
09:30
Spectral density functionals for electronic structure calculations
30'
S.Y. Savrasov
New Jersey Institute of Technology, USA
09:30
09:50
Computation of non-linear optical properties from density functional theory
20'
M. Veithen
University of Liege, Belgium
09:50
10:10
Kohn anomalies and electron-phonon interactions in graphite
20'
M. Lazzeri
LMCP Paris, France
10:10
10:40
--- Coffee break ---
30'
14 January 2005
10:40
11:10
Excitation energies of photoactive molecules from Quantum Monte Carlo
30'
C. Filippi
Inst.-Lorentz Univ. Leiden, the Netherlands
11:10
11:40
Efficient Quantum Monte Carlo energies for molecular dynamics simulations
30'
J.C. Grossman
LLNL, USA
11:40
12:10
Diffusion Monte Carlo study of hydrogen bonded systems
30'
M. Fuchs
Max-Planck-Gesellschaft Berlin, Germany
12:10
14:10
--- Break ---
02h00'
14 January 2005
14:10
14:40
The role of ab-initio molecular simulations in computational biology
30'
W. Andreoni
IBM Research, Zürich, Switzerland
14:40
15:10
From plastic to superconducting properties of covalent clathrates
30'
X. Blase
CNRS & Univ. Claude Bernard, Lyon, France
15:10
15:40
Nano-shapes and electronic properties of carbon materials
30'
A. Oshiyama
University of Tsukuba, Japan
15:40
16:10
Jahn-Teller spectral fingerprint in molecular photoemission: C60
30'
N. Manini
Università di Milano, Italy
16:10
16:40
--- Coffee break ---
30'
Transport properties

Chairperson: J. Ihm

14 January 2005
16:40
17:10
Electronic structure and quantum conductance of nanostructures: the case of functionalized nanotubes
30'
N. Marzari
MIT, USA
17:10
17:30
Electron transport in magnetic nanocontacts
20'
A.N. Smogunov
SISSA & INFM DEMOCRITOS, Trieste, Italy & Voronezh State University, Russia
17:30
19:00
Free time - Posters up
01h30'
20:00
20:00
--- Conference dinner ---
Time and place to be announced
Complex material problems (Saturday)

Chairperson: M. Gillan

Room: Main Building Main Lecture Hall

15 January 2005
09:20
09:40
The melting curve of MgO from first principles calculations
20'
D. Alfe'
London, UK
09:40
10:00
Kinetics of radiation defects in iron from first principles
20'
F. Willaime
CEA Saclay, France
10:00
10:20
Ab-initio simulations of phase transitionds in dense hydrogen
20'
S.A. Bonev
Dalhousie University, Canada
10:20
10:50
--- Coffee break ---
30'
Surfaces and catalytic processes (Saturday)

Chairperson: M. Bernasconi

Room: Main Building Main Lecture Hall

15 January 2005
10:50
11:10
A time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles
20'
F. De Angelis
ISTM - CNR, Università di Perugia, Italy
11:10
11:40
Fast and reliable STM/STS simulations
30'
J.M. Soler
UNAM, Spain
11:40
12:00
Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111)
20'
N. Bonini
SISSA & INFM DEMOCRITOS, Trieste, Italy
12:00
12:00
Closing remarks
R. Martin
University of Illinois, Urbana, USA
If you want to make a direct link from your Web page to this agenda, please use this URL:
http://cdsagenda5.ictp.trieste.it/full_display.php?ida=a04178

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