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  • Europe/Rome
  • English
  • Administration
Description This Workshop will follow the series started in Oxford, U.K. (1983) and continued in Braunschweig, Germany (1984) and in Trieste, Italy (since 1987, every two years). Following the tradition of the previous meetings, the Workshop will be devoted to recent advances in computational condensed matter physics and materials science, based on realistic calculations of the electronic structure of complex systems.

The activity will be held at the Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy from 15 to 17 January 2015 with the co-sponsorship of Psi-k.

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

Special topics:
  • Novel functionals
  • Many-body approaches: GW, DMFT, quantum Monte Carlo
  • New electronic structure models
  • Photovoltaics and photocatalysts
  • Multifunctional materials
  • Multiscale Modeling
  • Approaches for electrons out of equilibrium: dynamics and transport
PARTICIPATION
Scientists from all countries that are members of the United Nations, UNESCO or IAEA may attend the Workshop. As the activity will be conducted in English, participants should have an adequate working knowledge of this language. There is no registration fee. Travel and subsistence expenses of participants should be borne by their home institutions. Limited funds are available for some participants who are nationals of, and working in, a developing country, to be selected by the Organizers. However, every effort should be made by candidates to secure at least partial support for their travel expenses.

CALL FOR CONTRIBUTED POSTERS
During the activity there will be a Poster Session. Abstracts must be submitted to the Workshop Secretary, at the e-mail address indicated below. The template for the abstracts can be downloaded below. Please submit abstracts in pdf format by 16 November 2014

Material

International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods | (smr 2703)
Go to day
  • Thursday, 15 January 2015
    • 08:00 - 09:00 Registration 
      All those attending the activity are required to complete registration formalities at the desk in the Leonardo da Vinci Building entrance.
      Location: Leonardo da Vinci Building, Lobby
    • 09:00 - 10:00 Quantum Chemistry
      Convener: Sandro Scandolo (ICTP)
      • 09:00 Recent Developments in FCIQMC 30'
        Speaker: Ali ALAVI (MPI Stuttgart)
        Material: Abstract
      • 09:30 The Density-Matrix Quantum Monte Carlo Method 30'
        Speaker: Matthew FOULKES (Imperial College)
        Material: Abstract
    • 10:00 - 10:30 Coffee break
      Location: Leonardo da Vinci Building, Lobby
    • 10:30 - 12:00 Low-dimensional Systems
      Convener: Francesco Mauri (Universite Pierre et Marie Curie)
      • 10:30 Monolayer of 1TMoS2: The Thinnest Ferroelectric? 30'
        Speaker: Sharmila SHIRODKAR (JNCASR, Bangalore)
        Material: Abstract
      • 11:00 Optical spectra of MoS2: dependence on substrate and electron-phonon coupling 30'
        Speaker: Ludger WIRTZ (Universite Luxembourg)
        Material: Abstract
      • 11:30 Quantum transport in N-doped graphene and in atomic carbon chains 30'
        Speaker: Jean-Christophe CHARLIER (Universite Louvain)
        Material: Abstract
    • 12:00 - 14:00 Lunch break
    • 14:00 - 15:30 Topological Invariants
      Convener: Warren Pickett (UC Davis)
      • 14:00 Topological physics of transition-metal oxide (111)-bilayers 30'
        Speaker: Satoshi OKAMOTO (ORNL)
        Material: Abstract
      • 14:30 Searching for topological semi-­‐metals in realistic materials 30'
        Speaker: Xi DAI (Inst. of Physics, CAS)
        Material: Abstract
      • 15:00 Edge states in graphene nanostructures on metal surfaces 30'
        Speaker: Riccardo MAZZARELLO (RWTH Aachen)
        Material: Abstract
    • 15:30 - 16:00 Coffee break
      Location: Leonardo da Vinci Building, Lobby
    • 16:00 - 17:30 Excitation Spectra
      Convener: Ralph Gebauer (ICTP)
      • 16:00 Electronic, optical and vibronic coupling in organic systems from many-body perturbation theory 30'
        Speaker: Xavier BLASE (Institut Neel, Grenoble)
        Material: Abstract
      • 16:30 Ab initio description of exciton dispersion 30'
        Speaker: Francesco SOTTILE (Ecole Polytechnique)
        Material: Abstract
      • 17:00 Spectroscopic properties beyond standard GW 30'
        Speaker: Johannes LISCHNER (Imperial College)
        Material: Abstract
    • 18:00 - 20:00 Poster Session 
      An informal buffet will be served to all participants during the poster session.
      Location: Adriatico Guest House - Lower Level
  • Friday, 16 January 2015
    • 09:00 - 10:00 In Honor of David Vanderbilt
      Convener: Shobhana Narasimhan (JNCASR)
      • 09:00 DAVID VANDERBILT@60, And his influence on recent theories of electron-phonon interactions and superconductivity 1h0'
        Speaker: Marvin COHEN (UC Berkeley)
        Material: Abstract
    • 10:00 - 10:30 Coffee break
      Location: Leonardo da Vinci Building, Lobby
    • 10:30 - 12:00 First-Principles Simulations
      Convener: Steven Louie (University of California at Berkeley)
      • 10:30 Seeing the covalent bond: Simulating Atomic Force Microscopy Images 30'
        Speaker: Jim CHELIKOWSKY (U of Texas)
        Material: Abstract
      • 11:00 Quantum-size effects on vibrations and electron-phonon coupling in thin Pb(111) films 30'
        Speaker: Rolf HEID (KIT Karlsruhe)
        Material: Abstract
      • 11:30 Electric field at the microscopic level: from water dissociation to Miller-like experiments 30'
        Speaker: Marco SAITTA (Universite Pierre et Marie Curie)
        Material: Abstract
    • 12:00 - 14:00 Lunch break
    • 14:00 - 15:30 Molecular Magnets
      Convener: Richard Martin (Stanford University)
      • 14:00 Electronic Structure of Molecular Magnets: Successes within GGA and Challenges for SIC 30'
        Speaker: Mark PEDERSON (JHU)
        Material: Abstract
      • 14:30 Many-body models for molecular nanomagnets 30'
        Speaker: Eva PAVARINI (FZ Juelich)
        Material: Abstract
      • 15:00 From molecular magnetism towards molecular spintronics 30'
        Speaker: Jens KORTUS (TU Freiberg)
        Material: Abstract
    • 15:30 - 16:00 Coffee break
      Location: Leonardo da Vinci Building, Lobby
    • 16:00 - 17:30 Fundamentals of DFT
      Convener: Lucia Reining (Ecole Polytechnique, Palaiseau)
      • 16:00 Spectroscopic observables from DFT and TDDFT: limitations and hopes 30'
        Speaker: Stephan KUEMMEL (Universitaet Bayreuth)
        Material: Abstract
      • 16:30 Development and Applications of Potential-Based Density-Functional Theory 30'
        Speaker: Viktor STAROVEROV (Western University)
        Material: Abstract
      • 17:00 Reduced Density-Matrix Functional Theory: correlation and spectroscopy 30'
        Speaker: Pina ROMANIELLO (Universite Toulouse)
        Material: Abstract
    • 18:00 - 20:00 Poster Session 
      An informal buffet will be served to all participants during the poster session.
      Location: Adriatico Guest House - Lower Level
  • Saturday, 17 January 2015
    • 09:00 - 10:00 In Honor of Stefano Baroni
      Convener: Nicola Marzari (EPF Lausanne)
      • 09:00 Water: from deep undercooling to ultrahigh pressure 1h0'
        Speaker: Roberto CAR (Princeton University)
        Material: Abstract
    • 10:00 - 11:30 Interfaces
      Convener: Erik Koch (Forschungszentrum Jülich)
      • 10:00 Confinement-induced electronic reconstruction in (001) and (111) oriented perovskite superlattices 30'
        Speaker: Rossitza PENTCHEVA (Universitaet Duisburg-Essen)
        Material: Abstract
      • 10:30 First-principles dynamical mean-field perspective on electron correlation and magnetism in oxide heterostructures 30'
        Speaker: Frank LECHERMANN (Universitaet Hamburg)
        Material: Abstract
      • 11:00 Engineering polar discontinuities in honeycomb lattices 30'
        Speaker: Marco GIBERTINI (EPF Lausanne)
        Material: Abstract
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