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Description This Workshop is held traditionally in Trieste every two years, since 1987.
 Following the tradition of the previous meetings, it 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 International Centre for Theoretical Physics (ICTP), Trieste, Italy from 12 to 14 January 2017 with the co-sponsorship of Psi-k, SISSA, Consortium for Physics of Trieste, MaX EU Centre of Excellence for HPC applications, the European Cooperation in Science and Technology (COST) and the EUSpec Action "Modern Tools for Spectroscopy on Advanced Materials".
As in previous events of this series, the Workshop will consist of invited talks and contributed poster sessions, with ample space devoted to discussion.
Topics will span a broad range, including, among others:
➢ Spectroscopy
➢ Strong electronic correlations
➢ Electron-phonon coupling
➢ Superconductivity
➢ Novel functionals
➢ Transport
➢ Advanced Materials
➢ Materials Discovery

A special session will be held in memory of Walter Kohn, admired mentor and role model for many students and colleagues, who was awarded the Nobel Prize in Chemistry for his development of the density functional theory. The session will include the Award ceremony for the “Walter Kohn prize for quantum mechanical material modeling” (https://www.ictp.it/about-ictp/prizes-awards/walter-kohn-prize.aspx), co-funded by ICTP.

Scientific 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  Lawrence Berkeley National Labs, USA

W. Pickett   University of California, Davis, USA

L. Reining  Ecole Polytechnique Palaiseau, Paris, France

Preliminary list of invited speakers: 

- Phil Allen
- Roland Assaraf
- Stefano Baroni
- Tim Berkelbach
- Andrea Cepellotti
- Anna Delin
- Zhong Fang
- Feliciano Giustino
- Paola Gori-Giorgi
- Marco Govoni
- Hardy Gross
- Martin Head-Gordon
- Ivan Leonov
- Elisa Molinari
- Jeffrey Neaton
- Michele Parrinello
- Kasia Pernal
- Silvia Picozzi
- Karin Rabe
- Gian-Marco Rignanese
- Jutta Rogal
- Angel Rubio
- Jianwei Sun
- Ilya Tokatly

Material

18th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods | (smr 3101)
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  • Thursday, 12 January 2017
    • 08:30 - 09:10
      Location: Leonardo Building - Budinich Lecture Hall
      • 08:30 Registration and Administrative Formalities: Upon arrival, all Faculty(Directors, Speakers) & those in outside Hotels ONLY, are kindly requested to complete registration formalities from 8:30 am and throughout the day/week at the Secretariat, Lobby, Leonardo Building (venue). [Participants are now registered, upon check-in at the ICTP Guesthouses.] After you have Registered (Faculty and Participants whose expenses are covered by the ICTP): Administrative Formalities (daily living allowances/travel reimbursements, bank transactions, etc.) at the E. Fermi Building [just above the Leonardo Da Vinci Bldg.], Operations' Unit [Mondays, Tuesdays & Fridays ONLY, 8:30 - 12:00 & 1:30 - 2:30]; UNICREDIT Bank, Mondays & Fridays ONLY, 8:30 - 1:20 & 2:30 - 4:00. 30' ( Leonardo Building - Lobby )
      • 09:00 Welcome & Introduction: Directors 10'
        Speaker: S. Narasimhan, M. Peressi, L Reining
    • 09:10 - 10:15 Session: Ferroelectricity
      • 09:10 Introduction to the session 5'
      • 09:15 Charge-order-driven ferroelectricity in perovskite superlattices from first principles 30'
        Speaker: K. Rabe (Rutgers The State University of New Jersey)
        Material: Rabe Abstract
      • 09:45 Interplay between Ferroelectricity and Rashba effects 30'
        Speaker: S. Picozzi (CNR-SPIN Chieti)
        Material: Picozzi abstract
    • 10:15 - 11:10 Lecture in Honor of Walter Kohn
      • 10:15 Walter Kohn: The Science and the Man 30'
        Speaker: E.K.U. Gross (Max Planck Institute of Microstructure Physics, Halle)
      • 10:45 Coffee Break 25' ( Leonardo Building - Lobby )
    • 11:10 - 14:20 Session: Charge and Spin Correlations
      • 11:10 Introduction to the session 5'
      • 11:15 Exchange-Correlation functionals inspired to the exact strong-coupling limit of density functional theory 30'
        Speaker: P. Gori-Giorgi (Vrije Universiteit Amsterdam)
        Material: Gori-Giorgi abstract
      • 11:45 Electronic Structure and Lattice Stability of Correlated Electron Materials 30'
        Speaker: I. Leonov (Institute of Physics, University of Augsburg)
        Material: Leonov Asbstract
      • 12:15 Spin caloritronics and spin dynamics in low-dimensional systems 30'
        Speaker: A. Delin (Electrum, Sweden)
        Material: Delin abstract
      • 12:45 Lunch Break 1h35' ( Leonardo Building - Cafeteria )
    • 14:20 - 16:25 Session: Electronic excitations
      • 14:20 Introduction to the session 5'
      • 14:25 Exciton binding and instabilities in quasi-1d Carbon based systems 30'
        Speaker: E. Molinari (Univ. Modena e Reggio Emilia, and CNR-NANO, Modena, Italy)
        Material: Molinari Abstract
      • 14:55 Modeling Light-Matter interactions: Quantum Electrodynamics (QED)Chemistry and Materials within TDDFT 30'
        Speaker: A. Rubio (Max Planck Institute for the Structure & Dynamics of Matter, Hamburg)
        Material: Rubio abstract
      • 15:25 Coupled-cluster theory for condensed-phase spectroscopy 30'
        Speaker: T. Berkelbach (the University of Chicago, Dept. of Chemistry)
        Material: Berkelbach abstract
      • 15:55 Coffee Break 30' ( Leonardo Building - Lobby )
    • 16:25 - 17:30 Session: Optical properties
      • 16:25 Introduction to the session 5'
      • 16:30 Excited-State Phenomena in Organic Materials and at Interfaces from First Principles 30'
        Speaker: J. B. Neaton (Molecular Foundry, Lawrence Berkeley National Laboratory)
        Material: Neaton abstract
      • 17:00 A High-Throughput Computational Search for New Transparent Conducting Oxides and New Thermolectrics 30'
        Speaker: G. Rignanese (Institut de la matière Condensée et des Nanosciences, Louvain La Neuve)
        Material: Rignanese abstract
    • 18:00 - 20:00 POSTER SESSION 1: (If needed posters can be printed in an A0-format, at our in-house printshop.) At Adriatico Guest House: outside KLH, 26 wall-­‐mounted boards, mts.1.00 (width) x  2.00 (height) for a total of 26.00 sq.mts. + 4 mobile boards of 4 faces each, size of each face: mts 1,20 (width) x1,90 (height); total 16 faces for 36.48 sq. mts.
      Location: Adriatico Guest House - (Lower Level 1)
      Material: Abstracts Session I POSTER SESSION 1 rev.12 16
      • 18:00 A Reception will be offered during the poster session. 2h0'
  • Friday, 13 January 2017
    • 09:00 - 11:05 SPECIAL SESSION in Honour of Walter Kohn
      Location: Leonardo Building - Budinich Lecture Hall
      Material: Photos Flickr link Ictp Pio
      • 09:00 Introduction to the session 1h0'
      • 10:00 Walter Kohn Prize Ceremony and Walter Kohn Award Lecture: "Atomistic Structure Prediction via Swarm Intelligence Algorithms 35'
        Speaker: Yanming Ma (State Key Lab of Superhard Materials, Jilin University, Changchun)
        Material: Yanming Ma Abstract
      • 10:35 Coffee Break 30' ( Leonardo Building - Lobby )
    • 11:05 - 14:00 Session: Topological and emergent properties
      • 11:05 Introduction to the session 5'
      • 11:10 Topological Electronic States and Materials 30'
        Speaker: Z. Fang (Institute of Physics, CAS)
        Material: Zhong Fang Abstract
      • 11:40 Emergent Behavior in Thermal Transport 30'
        Speaker: A. Cepellotti (THEOS, MARVEL, Univ. Berkely)
        Material: Cepellotti abstract
      • 12:10 Lunch Break 1h50' ( Leonardo Building - Cafeteria )
    • 14:00 - 16:05 Session: Sampling methods: developments and applications
      • 14:00 Introduction to the session 5'
      • 14:05 Atomistic mechanisms and kinetics during phase transformations in metals 30'
        Speaker: J. Rogal (Interdisciplinary Centre for Advanced Materials Simulation, ICAMS, Bochum)
        Material: Rogal Abstract
      • 14:35 Improving the scalings of Quantum Monte Carlo methods with multi-determinant expansions 30'
        Speaker: R. Assaraf (Université P. et M. Curie, D. Chemistry, Paris)
        Material: Assaraf abstract
      • 15:05 Entropy as a collective variable 30'
        Speaker: M. Parrinello (ETH Zurich & Università della Svizzera italiana, Lugano)
        Material: Parrinello abstract
      • 15:35 Coffee Break 30' ( Leonardo Building - Lobby )
    • 16:05 - 17:40 Session: Temperature and phonon effects, thermal transport
      • 16:05 Introduction to the session 5'
      • 16:10 Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamics 30'
        Speaker: S. Baroni (SISSA, Trieste)
        Material: Baroni abstract
      • 16:40 Non-locality in lattice thermal conductivity 30'
        Speaker: P. Allen (Stony Brook University, New York)
        Material: Allen abstract
      • 17:10 One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization 30'
        Speaker: F. Giustino (Department of Materials, University of Oxford)
        Material: Giustino Abstract
    • 18:00 - 20:00 POSTER SESSION 2: (If needed posters can be printed in an A0-format, at our in-house printshop.) At Adriatico Guest House: outside KLH, 26 wall-­‐mounted boards, mts.1.00 (width) x  2.00 (height) for a total of 26.00 sq.mts. + 4 mobile boards of 4 faces each, size of each face: mts 1,20 (width) x1,90 (height); total 16 faces for 36.48 sq. mts.
      Location: Adriatico Guest House - (Lower Level 1)
      Material: Abstracts Session II POSTER SESSIONS List II Revised Final
      • 18:00 A Reception will be offered during the poster session. 2h0'
  • Saturday, 14 January 2017
    • 09:00 - 11:35 Session: Functionals and efficient approaches
      Location: Leonardo Building - Budinich Lecture Hall
      • 09:00 Introduction to the session 5'
      • 09:05 Advances in semi-empirical density functionals for molecules and materials 30'
        Speaker: M. Head-Gordon (Dept. of Chemistry, Univ. of California, Berkeley and Chemical Sciences Division, Lawrence Berkeley National Laboratory)
        Material: Head Gordon Abstract
      • 09:35 Electron correlation from the adiabatic-connection-fluctuation-dissipation-theorem approach for a multireference wavefunction 30'
        Speaker: K. Pernal (Technical University of Lodz Institute of Physics)
        Material: Pernal Abstract
      • 10:05 Strongly Constrained and Appropriately Normed (SCAN) Semilocal Density Functional: Accurate and Efficient for Structures and Energies of Diversely-Bonded Materials 30'
        Speaker: J. Sun (Department of Physics The University of Texas at El Paso)
        Material: J Sun Abstract
      • 10:35 Large Scale Many-Body Perturbation Theory Calculations: Methodological Developments, Data Collections, Validation and Applications 30'
        Speaker: M. Govoni (Materials Science Division Argonne National Laboratory)
        Material: Govoni Abstract
      • 11:05 Concluding Remarks 30'
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