SCIENTIFIC REPORT ON THE “18TH INTERNATIONAL WORKSHOP ON COMPUTATIONAL PHYSICS AND MATERIALS SCIENCE: TOTAL ENERGY AND FORCE METHODS”

18th Total Energy Workshop, ICTP, Trieste (Italy), 12-14 January 2017

Group picture from the 18th Total Energy International Workshop, ICTP, Trieste, January 2017

The “Total Energy” Workshop is held traditionally in Trieste every two years, since 1987. It is devoted to recent advances in computational condensed matter physics and materials science, based on realistic calculations of the electronic structure of complex systems. It has become one of the most popular regular events of the international ab-initio electronic-structure community. The 2017 edition confirmed this tradition, with a large number of participants, lively discussions and, furthermore, with an impressive number of contributed posters. Overview, speakers list, program with the relevant material (Conference Book, abstracts, list of attendees, …) are available on the web page: http://indico.ictp.it/event/7948/overview

Report

The Workshop involved 225 attendees, including Directors, Scientific Committee members, speakers, and selected participants.

Following the tradition of the previous meetings of the series, the Workshop has been structured in thematic sessions with oral presentations by invitation only. The aim was to gather speakers presenting current topics of research of broad interest as well as future research directions for the electronic structure community. The chairpersons introduced each session with a short overview (about 5 min) to set the subject and point out open problems. The introductions were very useful, especially for those people working on other subjects. In addition, large space was devoted to discussion. This format has been greatly appreciated and contributed to create, most noteworthy, a lively atmosphere.

Selected contributions from participants have been solicited as posters. The large number of selected posters (140) has been a testament of the enthusiastic and active participation of the attendees. Consequently, two large poster sessions have been organized.

In Honor of Walter Kohn

The Workshop included one special Lecture and one entire session in honor of Walter Kohn, who was awarded the Nobel Prize in Chemistry for his development of the density functional theory. E.K.U. Gross gave the special Lecture, sharing his memories of Walter Kohn and highlighting the extraordinary personality not only of a brilliant scientist, but also of a spiritual and moral guide. Other colleagues also honored the memory of the scientist and friend, admired mentor and role model for many students and collaborators. Everybody in the audience was moved.

In the special session, the first Walter Kohn Prize for quantum-mechanical materials and molecular modeling, co-funded by ICTP and the Quantum ESPRESSO Foundation, was presented to Professor Yanming Ma, a young researcher from Jilin University in Changchun, China. The prize recognizes his development of efficient methods for the determination of crystal structures based on density-functional theory and for the prediction of novel phases of materials under high pressure. During the ceremony, Ma gave a talk on “Atomistic Structure Prediction via Swarm Intelligence Algorithms”.

Walter Kohn Prize awarded to prof. Yanming Ma. From right to left: S. Narasimhan, Yanming Ma, S. Scandolo, S. Baroni.

Other invited talks Sessions

The rest of the Workshop was organized in eight sessions consisting of invited talks (22 in total), concerning:

Ferroelectricity
Charge and Spin Correlations
Electronic excitations
Optical properties
Topological and emergent properties
Sampling methods: developments and applications
Temperature and phonon effects, thermal transport
Functionals and efficient approaches

In the ferroelectricity session, K. Rabe discussed the origin of the phenomenon in perovskite superlattices from first principles calculations, and S. Picozzi the interplay between ferroelectricity and Rashba effects. Charge and spin correlations were discussed by P. Gori-Giorgi, I. Leonov and A. Delin. The session on electronic excitations included contributions from E. Molinari, A. Rubio and T. Berkelbach. J.B. Neaton and G. Rignanese spoke about excited-state phenomena in organic materials and new transparent conducting oxides and new thermolectrics, respectively, in the session concerning optical properties. Z. Fang and A. Cepellotti discussed topological and thermal transport properties. Three talks, given by J. Rogal, R. Assaraf and M. Parrinello, provided a survey on different aspects of sampling methods. Temperature and phonon effects, thermal transport were afforded by S. Baroni, P. Allen and F. Giustino. The last session, devoted to functionals and efficient approaches, included the contributions of M. Head-Gordon, K. Pernal, J. Sun and M. Govoni.

Finally, David Vanderbilt concluded the Workshop with the announcement of the next edition: see you again in Trieste in 2019 for the 19th “Total Energy”!

Poster sessions

The 140 selected posters found their proper location at the lower level of the Adriatico Guest House, on Thursday and Friday evenings. Also the younger participants had the opportunity of presenting their ongoing work. A reception has been offered during the two poster sessions, contributing to create a friendly and lively atmosphere also during deep scientific discussions.

Additional information

Workshop organizers

Shobhana Narasimhan, JNCASR, Bangalore, India
Lucia Reining, Ecole Polytechnique Palaiseau, Paris, France
Maria Peressi, University of Trieste, Italy (local organizer)

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 Juelich, Germany
G. Kresse, University of Vienna, Austria
J. Ihm, Seoul National University, Seoul, Korea
R.M. Martin, Stanford University, USA
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

Invited speakers

Philip B. Allen, University Stony Brook, USA
Roland Assaraf, Université Pierre et Marie Curie, CNRS, Jussieu, France
Stefano Baroni, SISSA, Italy
Timothy C. Berkelbach, University of Chicago, USA
Andrea Cepellotti, University of California, Berkeley, USA
Anna Delin, Royal Institute of Technology, Stockholm, Sweden
Zhong Fang, CAS, Beijing, P.R. China
Feliciano Giustino, University of Oxford, UK
Paola Gori-Giorgi, Vrije Universiteit Amsterdam, The Netherlands
Marco Govoni, University of Chicago, USA
Eberhard Kurt Ulrich Gross, MPI Halle, Germany
Martin Paul Head-Gordon, University of California, Berkeley, USA
Ivan Leonov, University of Augsburg, Russian Federation
Yanming Ma, Jilin University, Changchun, P.R. China
Elisa Molinari, University of Modena and Reggio Emilia, Italy
Michele Parrinello, ETH Zurich,
Katarzyna Pernal, Technical University of Lodz, Poland
Silvia Picozzi, CNR, University of L’Aquila, Italy
Karin Rabe, Rutgers University of New Jersey, Piscataway, USA
Gian-Marco Rignanese, Université Catholique de Louvain, Belgium
Jutta Rogal, ICAMS Ruhr – Universitat Bochum, Germany
Angel Rubio, Univ Basque Country, San Sebastián, Spain; MPSD, Hamburg, Germany
Janwei Sun, University of Texas, El Paso, USA
Ilya V. Tokatly, Univ Basque Country, San Sebastián, Spa

Program

The program is available online at: http://indico.ictp.it/event/7948/other-view?view=ictptimetable

Other pictures of the event

Additional pictures of Walter Kohn Prize ceremony, thanks to the ICTP Public Information Office, can be found on the Flickr platform at the address: https://www.flickr.com/photos/ictpimages/sets/72157679098387145

List of participants

The list of the 225 participants is available at http://indico.ictp.it/event/7948/material/7/

Workshop structure and support

Following the tradition of ICTP, there was no registration fee. All participants could appreciate the excellent organization provided by ICTP, that, beside the location, administrative and technical staff, provided a generous support to travel and subsistence expenses of many participants coming from developing Countries.

This edition has been made possible thanks to the generous 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”.