The workshop is live-streamed on the ICTP Condensed Matter and Statistical Physics YouTube page at the following link:

An ICTP virtual meeting

The “Total Energy” Workshop has been held traditionally in Trieste every two years since 1987.  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. In these strange times, it is important to keep our community together and to continue to exchange information on exciting developments in our field. For this reason, we decided to opt for an on-line “micro” version of the workshop, which has been for decades an essential place for meeting and discussion. The event will take place daily from 2 pm to 5 pm CET, to allow participation from many time zones. Beside three plenary talks, we plan to have 12 contributed talks, to be chosen among the applications, and 2 poster sessions.
Plenary Speakers:
M. PARRINELLO, ETHZ, Switzerland
N. SPALDIN, ETHZ, Switzerland
A. ZUNGER, University of Colorado, USA

Scientific Advisory Board:
E. ARTACHO, University of Cambridge, UK (Chair)
W. ANDREONI, EPFL, Switzerland
S. BIERMANN, Ecole Polytechnique Palaiseau, France
R. CAR, Princeton University, USA
C. FILIPPI, University of Twente, The Netherlands
M. FINNIS, Imperial College, UK
X.-G. GONG, Fudan University, China
J. IHM, Seoul National University, Korea
E. KOCH, Forschungszentrum Juelich, Germany
G. KRESSE, University of Vienna, Austria
R. M. MARTIN, Stanford University, USA
F. MAURI, University of Rome Sapienza, Italy
A. MOSTOFI, Imperial College London, UK
J.B. NEATON, University of California, USA
W. PICKETT, University of California, USA
A. RAPPE, University of Pennsylvania, USA
L. REINING, Ecole Polytechnique Palaiseau, France
G. RIGNANESE, UC Louvain, Belgium

Registration: There is no registration fee.

Note: Selected posters and talks are in the booklets.
Go to day
  • Tuesday, 23 February 2021
    • 13:30 - 13:40 Welcome remarks by the Organizers and the ICTP Director Prof. Atish Dabholkar
    • 13:40 - 14:26 Plenary talk
      Chair: Emilio ARTACHO (University of Cambridge, UK)
      • 13:40 The essential physics needed to understand the basic electronic properties of 3d oxides 36'
        Speaker: Alex ZUNGER (University of Colorado, USA)
        Material: Video
      • 14:16 Coffee break 10'
    • 14:26 - 16:00 Contributed talks
      Chair: Ralph GEBAUER (ICTP)
      The talk will last for 18 minutes, with further 3 minutes for questions.
      • 14:26 Kane-Mele and emergent topology in jacutingaite 21'
        Speaker: Antimo MARRAZZO (EPFL, Switzerland)
        Material: Video
      • 14:47 First-principles calculation of the bulk flexoelectric tensor 21'
        Speaker: Miquel Royo VALLS (ICMAB-CSIC, Spain)
        Material: Video
      • 15:08 Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide 21'
        Speaker: Nongnuch ARTRITH (Columbia University, USA)
        Material: Video
      • 15:29 Machine learning physics of dense hydrogen 21'
        Speaker: Guglielmo MAZZOLA (IBM Research, Switzerland)
        Material: Video
      • 15:50 Coffee break 10'
    • 16:00 - 17:30 Poster Session 1
      Material: Posters presentations
  • Wednesday, 24 February 2021
    • 13:30 - 14:16 Plenary talk
      Chair: Shobhana NARASIMHAN (JNCASR, India)
      • 13:30 Finding Happiness and Saving the World through Electronic Structure Calculations 36'
        Speaker: Nicola SPALDIN (ETHZ, Switzerland)
        Material: Video
      • 14:06 Coffee break 10'
    • 14:16 - 15:50 Contributed talks
      Chair: Shobhana NARASIMHAN (JNCASR, India)
      The talk will last for 18 minutes, with further 3 minutes for questions.
      • 14:16 Investigation of one-dimensional materials 21'
        Speaker: Hadeel MOUSTAFA (Technical University of Denmark, Denmark)
        Material: Video
      • 14:37 Ab initio calculation of the shift photocurrent by Wannier interpolation 21'
        Speaker: Julen IBANEZ AZPIROZ (Material Physics Center, Spain)
        Material: Video
      • 14:58 Materials discovery for biomedical applications: from machine learning and first princilples calculations to finite elements 21'
        Speaker: Caetano RODRIGUES MIRANDA (University of San Paulo, Brazil)
        Material: Video
      • 15:19 Lattice thermal conductivity of highly anharmonic materials: Beyond the Boltzmann transport approach 21'
        Speaker: Djordje DANGIC (Tyndall National Institute, Ireland)
        Material: Video
      • 15:40 Coffee break 10'
    • 15:50 - 17:30 Poster Session 2
      Material: Posters presentations
  • Thursday, 25 February 2021
    • 13:30 - 14:16 Plenary talk
      Chair: Lucia REINING (Ecole Polytechnique, France)
      • 13:30 Metadynamics of paths 36'
        Speaker: Michele PARRINELLO (ETHZ, Switzerland)
        Material: Slides Video
      • 14:06 Coffee break 10'
    • 14:16 - 15:50 Contributed talks
      Chair: Lucia REINING (Ecole Polytechnique, France)
      The talk will last for 18 minutes, with further 3 minutes for questions.
      • 14:16 Composition of the Earth’s inner core 21'
        Speaker: Swastika BHATTACHARYA (Indian Institute of Science Education and Research, India)
        Material: Video
      • 14:37 Mott Metal-Insulator Transition from Steady-State Density Functional Theory 21'
        Speaker: David JACOB (Universidad del Pais Vasco, Spain)
        Material: Video
      • 14:58 Time-Dependent Self Consistent Harmonic Approximation: Anharmonic nuclear quantum dynamics and time correlation functions 21'
        Speaker: Lorenzo MONACELLI (Sapienza University of Rome, Italy)
        Material: Video
      • 15:19 Long-range dielectric screening and interatomic force constants in two dimensions 21'
        Speaker: Massimiliano STENGEL (ICMAB-CSIC, Spain)
        Material: Video
      • 15:40 Coffee break 10'
    • 15:50 - 17:30 Poster Session 3
      Material: Posters presentations