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Description

REGISTRATION:
Visitors accommodated at the ICTP Guest Houses, will be registered upon arrival at the reception desks.

Visitors NOT staying in the ICTP Guest Houses are kindly requested to complete registration formalities on Wednesday, 9 January 2019 from 8.00 - 9.00 am at the Leonardo da Vinci building, entrance area (outside the Budinich Lecture Hall).

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The “Total Energy” Workshop has been held traditionally in Trieste every two years since 1987.  This year, the Workshop is about recent progress in electronic structure methods and their applications. The aim is a critical discussion of methods and of possible combinations and challenging applications. It has become one of the most popular regular events of the international ab-initio electronic structure community.  This event also has the ambition to reach out to countries where the electronic structure community is not traditionally as strong as in Europe, the USA and Japan, in coherence with the missions of its traditional host institution, the ICTP.

Scientific Advisory Committee:
E. Artacho, University of Cambridge, UK
W. Andreoni, EPFL, Lausanne, Switzerland

A. Baldereschi, University of Trieste, Italy
R. Car, Princeton University, USA

C. Filippi, University of Twente, Enschede, The Netherlands
M. Finnis, Imperial College, London, UK
R. Gebauer, ICTP, Trieste, Italy

X.-G. Gong, Fudan University, China

X. Gonze, Université catholique de Louvain, Belgium
E. Koch, Forschungszentrum Jülich, Germany

G. Kresse, University of Vienna, Austria
J. Ihm, Seoul National University, Seoul, Korea

R. M. Martin,  Stanford University, US
N. Marzari, EPFL, Lausanne, Switzerland
F. Mauri, University “La Sapienza”, Rome, Italy 

S. Narasimhan, JNCASR, Bangalore, India

J. B. Neaton, University of California, Berkeley, USA

W. Pickett,  University of California, Davis, USA

L. Reining, Ecole Polytechnique Palaiseau, Paris, France

Directors:
M. Caldas, University of Sao Paulo, Brazil
M. Finnis, Imperial College, London, UK
J. Neaton, University of California, Berkeley, USA


Local Organizer:
A. Hassanali, ICTP, Trieste, Italy

Preliminary List of Invited Speakers:
O. Akin-Ojo, ICTP EAIFR, Rwanda
S. Biermann, Ecole Polytechnique, CNRS
M. Ceriotti, EPFL
C. Cocchi, Humboldt University, Berlin
G. Csanyi, University of Cambridge
R. Eder, Karlsruhe Institute of Technology
J. Kunes, TU Wien
N. Marzari, EPFL
C. Miranda, University of Sao Paulo
B. Monserrat, University of Cambridge
S. Narasimhan, JNCSAR, Bangalore
F. Neese, MPI-Mülheim
E. Pavarini, Forschungszentrum Juelich
C. Pignedoli, EMPA-Dübendorf
S. Y. Quek, National University of Singapore
A. Soluyanov, ETH Zurich
M. Todorova, MPI-GmbH
C. Van de Walle, University of California, Santa Barbara
D. Vanderbilt, Rutgers University
C. Weber, King’s College London
J. Wilhelm, BASF
H. Xiang, Fudan University

Material

19th International Workshop on Computational Physics and Material Science: Total Energy and Force Methods | (smr 3266)
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  • Wednesday, 9 January 2019
    • 08:00 - 09:00 REGISTRATION & ADMINISTRATIVE FORMALITIES 
      Visitors staying at the ICTP Guest Houses, 
will be registered upon arrival at the reception desks.

Visitors NOT staying in the ICTP Guest Houses 
are kindly requested to complete registration formalities on 
Wednesday, 9 January 2019 from 8.00 - 9.00 am 
at the Leonardo da Vinci building, entrance area 
(outside the Budinich Lecture Hall)
    • 09:00 - 09:10 Welcome & Introduction: 
      Directors:
M. Caldas (University of Sao Paulo, Brazil)
M. Finnis (Imperial College, London, U.K.)
A. Hassanali (ICTP, Trieste, Italy
J.B. Neaton (University of California, Berkeley, U.S.A.)
    • 09:10 - 10:45 Session 1 - Topological Materials and Phenomena
      • 09:10 Chairperson: Shobhana NARASIMHAN 5'
      • 09:15 Axion coupling in magnetoelectric and topological materials 30'
        Speaker: David H. VANDERBILT (Rutgers, The State University of New Jersey, Piscataway, U.S.A.)
        Material: Abstract - Vanderbilt
      • 09:45 Standard model for crystaline materials: beyond the elementary particles and the 10-fold classification of non-interacting topological phases 30'
        Speaker: Alexey SOLUYANOV (University of Zurich, Switzerland)
        Material: Abstract - Soluyanov
      • 10:15 Coffee break 30'
    • 10:45 - 14:20 Session 2 - Strong Correlations in Quantum Materials
      • 10:45 Chairperson: Erik KOCH 5'
      • 10:50 Understanding strong-correlation effects in spin-orbit t2g materials 30'
        Speaker: Eva PAVARINI (Forschungzentrum Juelich, Germany)
        Material: Abstract - Pavarini
      • 11:20 Dynamical susceptibilities and spontaneous symmetry breaking with dynamical mean-field theory 30'
        Speaker: Jan KUNES (Vienna University of Technology, Austria)
        Material: Abstract - Kunes
      • 11:50 Electronic structure of transition metal compounds by variational cluster approximation 30'
        Speaker: Robert EDER (Karlsruhe Institute of Technology, Wuerttemberg, Germany)
        Material: Abstract - Eder
      • 12:20 Lunch break 2h0' ( Leonardo Building - Cafeteria )
    • 14:20 - 16:25 Session 3 - Spins, Correlations and Entanglement and Quantum Information
      • 14:20 Chairperson: QUEK Su Ying 5'
      • 14:25 Modelling point defects for quantum information science 30'
        Speaker: Christian VAN DE WALLE (University of California @ Santa Barbara, U.S.A.)
        Material: Abstract - Van de Walle
      • 14:55 Many body effects in transition metal oxygen transport with dynamical mean-field theory 30'
        Speaker: Cedric WEBER (King's College London, U.K.)
        Material: Abstract - Weber
      • 15:25 Non-local interactions and non-local correlations: examples of dynamical mean field calculations for realistic materials 30'
        Speaker: Silke BIERMANN (Ecole Polytechnique, Palaiseau, France)
        Material: Abstract - Biermann
      • 15:55 Coffee break 30'
    • 16:25 - 17:35 Session 4 - ICTP Prize Ceremony for Luis E.F. FOA TORRES and XIANG Hongjun
      Material: Poster Programme Web page
      • 16:25 Chairperson: Fernando QUEVEDO 10'
      • 16:35 Using Light as a Topological Switch 30'
        Speaker: Luis E.F. FOA TORRES (Universidad de Chile, Santiago)
        Material: Abstract - FoaTorres
      • 17:05 Theoretical Studies on New Mechanisms of Ferroelectricity and Multiferroicity 30'
        Speaker: Hongjun XIANG (Fudan University, Shanghai, China)
        Material: Abstract - Xiang
    • 18:00 - 21:00 Session 5 - POSTER SESSION 1: The Poster Session (Group A - L) will now be held at the Leonardo da Vinci building, Poster Gallery (behind the Budinich Lecture Hal). Poster board measurements: 51 magnetic boards, wall-mounted, mts 1,25 (high) x 1,22 (width) 
      A Reception will be offered during the poster session
      Location: Poster Gallery (behind the Budnich Lecture Hall)
  • Thursday, 10 January 2019
    • 09:00 - 09:40 Session 6 - SPECIAL SESSION in Honour of Walter KOHN
    • 09:40 - 10:45 Session 7 - PROGRAMME CHANGE - Novel Electronic Structure Methods for Ground Excited States
      • 09:40 Chairperson: Jeffrey NEATON 5'
      • 09:45 Application of accurate wavefunction based methods to solids and surfaces 30'
        Speaker: Frank NEESE (Max Planck Institut fuer Kohlenforschung, Muelheim an der Ruhr, Germany)
        Material: Abstract - Neese
      • 10:15 Group Photo + Coffee break 30' 
        The Group Photo will be taken in the Auditorium before the coffee break
    • 10:45 - 11:50 Session 8 - Machine Learning / Advanced Simulation Techniques
      • 10:45 Chairperson: Alessandro LAIO 5'
      • 10:50 Interatomic potentials from first principles 30'
        Speaker: Gabor CSANYI (University of Cambridge, U.K.)
        Material: Abstract - Csanyi
      • 11:20 Physics-based machine learning for atomistic modelling 30'
        Speaker: Michele CERIOTTI (EPFL, Switzerland)
        Material: Abstract - Ceriotti
    • 11:50 - 14:20 Session 9 - Remembering Alessandro de VITA 
      Chairperson:  Nicola MARZARI

Stefano de GIRONCOLI
Sandro SCANDOLO
Stefano FABRIS
Gabor CSANYI
Arash A. MOSTOFI
      • 12:20 Lunch break 2h0' ( Leonardo Building - Cafeteria )
    • 14:20 - 14:55 Session 10 - PROGRAMME CHANGE - Electronic Structure in Africa
      • 14:20 Chairperson: Richard MARTIN 5'
      • 14:25 Total energy and forces in Africa 30'
        Speaker: Omololu AKIN-OJO (ICTP East African Institute of Fundamental Research (EAIFR), University Rwanda, Kigali)
        Material: Abstract - Akin-Ojo
    • 14:55 - 17:00 Session 11 - Novel Electronic Structure Methods for Ground and Excited States
      • 14:55 Chairperson: Jeffrey NEATON 5'
      • 15:00 Low-scaling GW calculations using Gaussian basis functions 30'
        Speaker: Jan WILHELM (BASF SE, Ludwigshafen, Germany)
        Material: Abstract - Wilhelm
      • 15:30 Optical and core spectroscopy from many-body perturbation theory 30'
        Speaker: Caterina COCCHI (Humboldt Universitaet zu Berlin, Germany)
        Material: Abstract - Cocchi
      • 16:00 Optoelectronic properties at finite temperature 30'
        Speaker: Bartomeu MONSERRAT SANCHEZ (University of Cambridge, U.K.)
        Material: Abstract - Monserrat
      • 16:30 Coffee break 30'
    • 17:00 - 18:05 Session 12 - Simulating Materials and Processes Across Length and Time Scales
      • 17:00 Chairperson: Mike FINNIS 5'
      • 17:05 A sounded journey from nano to macro into everyday materials through multiscale molecular simulations 30'
        Speaker: Caetano MIRANDA RODRIGUES (Universdade de Sao Paulo, Brazil)
        Material: Abstract - Miranda
      • 17:35 Modelling electrochemical solid/liquid interfaces by first principles calculations 30'
        Speaker: Mira TODOROVA (Max-Planck-Institut fuer Eisenforschung, Dusseldorf, Germany)
        Material: Abstract - Todorova
    • 18:30 - 21:30 Session 13 - POSTER SESSION II : The Poster Session (Group M - Z) will now be held at the Leonardo da Vinci building, Poster Gallery (behind the Budinich Lecture Hal). Poster board measurements: 51 magnetic boards, wall-mounted, mts 1,25 (high) x 1,22 (width) 
      A Reception will be offered during the poster session
      Location: Poster Gallery (behind the Budinich Lecture Hall)
  • Friday, 11 January 2019
    • 09:00 - 10:35 Session 14 - Utilizing Data in Computational Materals Discovery
      • 09:00 Chairperson: Emilio ARTACHO 5'
      • 09:05 Descriptors from small data: Simple yet successful descriptors for self-assembly of organic molecules on surfaces 30'
        Speaker: Shobhana NARASIMHAN (Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India)
        Material: Abstract - Narashimhan
      • 09:35 Computational materials discovery: good data vs big data 30'
        Speaker: Nicola MARZARI (Ecole Polytechnique Federal de Lausanne, Switzerland)
        Material: Abstract - Marzari
      • 10:05 Coffee break 30'
    • 10:35 - 12:00 Session 15 - 2d Materials and Many-Electron Substrate Effects
      • 10:35 Chairperson: Marilia CALDAS 5'
      • 10:40 Electronic screening of quasiparticle excitations by atomically thin substrates 30'
        Speaker: Su Ying QUEK (National University of Singapore)
        Material: Abstract - Quek
      • 11:10 On-surface synthesis of graphene nanoribbons from computational perspective 30'
        Speaker: Carlo A. PIGNEDOLI (EMPA, Duebendorf, Switzerland)
        Material: Abstract - Pignedoli
      • 11:40 Closing Remarks: Directors 20'
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