21th Total Energy Workshop, ICTP, Trieste (Italy), 11-13 January 2023

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 2023 edition confirmed this tradition, with a large number of participants, lively discussions and, furthermore, with a large number of contributed posters. Overview, speakers list, program with the relevant material (Conference Book, abstracts, list of attendees,…) are available on the web page:


The Workshop involved 149 attendees, including Directors, Scientific Committee members, speakers, and selected participants. Women represented roughly one third of the participants; roughly one third of participants were citizens of developing countries. Moreover, most of the talks were livestreamed on Youtube; up to 70 people followed live, while the video of the first day has currently over 3 thousands views.

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. This format has been greatly appreciated and contributed to create a lively atmosphere. At the same time, some of the invited talks were chosen from young researchers with self-nomination to encourage the next generation of scientists. This format was found to be highly successful.

Contributions from participants have also been selected as posters. The large number of selected posters (111) has been a testament of the enthusiastic and active participation of the attendees. Consequently, two large poster sessions have been organized.

Walter Kohn Prize

The Workshop included the Walter Kohn Prize Ceremony, in honor of Walter Kohn, who was awarded the Nobel Prize in Chemistry for his development of the density functional theory. The prize is co-funded by ICTP and the Quantum ESPRESSO Foundation, was presented to Professor Debashree Ghosh, a young researcher from the Indian Association for the Cultivation of Science in Kolkata, India. The prize recognizes her pathbreaking work in developing novel quantum chemical tools for materials design and the study of biological function.  During the ceremony, Debashree Ghosh gave a talk entitled “Machine learning the configuration space using matrix product states”. The prize was introduced by speeches by Sandro Scandolo, Stefano Baroni, Nobel Laureate Roald Hoffmann, and Shobhana Narasimhan. In particular, Roald Hoffmann shared 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 invited-talk sessions

The rest of the Workshop was organized in eight sessions consisting of invited talks (23 in total), concerning:

  • Time-resolved phenomena and excited-state dynamics
  • Hubbard U
  • Machine learning approaches
  • Methods for phonons and thermal transport
  • Spins and Magnetism
  • Quantum Computing
  • Dirac Materials
  • Montecarlo methods
  • Methods for electronic excitations

In the session on excited-state dynamics, Steven Louie discussed electron correlations in multi-particle excitations, Johannes Lischner focused on hot carrier generation in metallic nanoparticles, Marina Filip presented on optical excitations in hybrid perovskites, Laura  Ratcliff on simulating disorder by large scale DFT. Recent developments on the Hubbard U were presented by Young-Woo Son and Iurii Timrov. The capabilities of machine-learned interatomic potentials were demonstrated by Nong Arthrith and Zhi Li. Regarding phonons and thermal transport, Lorenzo Monacelli addressed anharmonicities, Michele Simoncelli the calculation of thermal transport, Cyrus Dreyer non-adiabatic effects in metals and magnets, Francesco Macheda effective charges and electron-phonon interaction. Spin behaviour in 2D materials was touched by Antimo Marrazzo, while surface magnetization in antiferromagnets was studied by Sophie Weber, and magnetic anisotropy at organic-inorganic interfaces by Anita Halder. Thomas Ayral presented the latest developments in the field of quantum computing. Elizabeth Peterson elucidated the origin of the chiral anomaly in Dirac materials. The power of Montecarlo methods was demonstrated in talks by Michele Casula and Estelle Inack. Finally, Subhasish Mandal showed the development of a database of spectral functions, Fabien Bruneval recent insight into GW, Andrea Ferretti discussed progress on a functional theory for the spectral density, and Stefano Pittalis on ensemble density functionals.

Poster sessions

The 111 selected posters found their proper location at the entrance hall near the Budinich lecture hall, on Wednesday and Thursday 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

Silke Biermann, Ecole Polytechnique Palaiseau, Paris, France

Francesco Mauri, University La Sapienza of Rome, Italy

Tanusri Saha-Dasgupta, S.N. Bose National Centre for Basic Sciences, India

Nicola Seriani, ICTP, Italy

Scientific Committee

O. Akin-Ojo, EAIFR, Rwanda

E. Artacho, University of Cambridge, UK

S. Biermann, Ecole Polytechnique Palaiseau, Paris, France

R. Car, Princeton University, USA

R. Gebauer, ICTP, Trieste, Italy

X.-G. Gong, Fudan University, China

G.-M. Rignanese, Université Catholique de Louvain, Belgium

E. Koch, Forschungszentrum Juelich, Germany

J. Ihm, Seoul National University, Seoul, Korea

R.M. Martin, Stanford University, USA

F. Mauri, University “La Sapienza”, Rome, Italy

A. Mostofi, Imperial College London, UK

S. Narasimhan, JNCASR, Bangalore, India

J.B. Neaton, Lawrence Berkeley National Labs, USA

A. Rappe, University of Pennsylvania, USA

Invited speakers

Andrea Ferretti, CNR, Italy,

Anita Halder, Trinity College Dublin, Ireland

Antimo Marrazzo, University of Trieste, Italy

Cyrus Dreyer, Stony Brook University and Flatiron Institute, USA

Debashree Ghosh, IACS, India

Elizabeth Peterson, Los Alamos National Laboratory, USA 

Estelle Inack, Perimeter Institute, Canada

Fabien Bruneval, CEA, France

Francesco Macheda, University La Sapienza of Rome, Italy

Iurii Timrov, EPFL, Switzerland

Johannes Lischner, Imperial College London, UK

Laura Ratcliff, University of Bristol, UK

Lorenzo Monacelli, EPFL, Switzerland

Marina Filip, University of Oxford, UK

Michele Casula, Sorbonne University, France

Michele Simoncelli, University of Cambridge, UK

Nong Arthrith, Utrecht University, the Netherlands

Sophie Weber, ETH, Switzerland

Stefano Pittalis, CNR, Italy

Steven Louie, University of California Berkeley, USA,

Subhasish Mandal, West Virginia University, USA

Thomas Ayral, Atos Quantum Lab, France

Young-Woo Son, Korea Institute for Advanced Study, Republic of Korea

Zhi Li, ICTP, Italy


The program is available online at:

List of participants

The list of the 149 participants is available at

Workshop structure and support

Following the tradition of ICTP, there was no registration fee. All participants could appreciate the organization provided by ICTP, that, beside the location, administrative and technical staff, provided 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, the CECAM-IT-SISSA-SNS node, and the Quantum Espresso Foundation.




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