Dear all,

14th February is the deadline to register for the on-line "International Workshop o Computational Physics and Materials Science: Total Energy and Force Methods" (23-25 February, 2021).

The link to apply is here: http://indico.ictp.it/event/9510/

The preliminary programme is now available (all times are referred  to the Central European Time):

Tuesday 23 February

13.30-14.16 Plenary: Alex Zunger (University of Colorado):
"The essential physics needed to understand the basic electronic properties of 3d oxides"

14.16-14.26 Coffee break

14.26-14.37 Talk: Antimo Marrazzo (EPFL):
"Kane-Mele and emergent topology in jacutingaite"

14.37-14.58 Talk: Miquel Royo Valls (ICMAB-CSIC):
"First-principles calculation of the bulk flexoelectric tensor"

14.58-15.19 Talk: Hadeel Moustafa (Technical University of Denmark):
"Investigation of one-dimensional materials"

15.19-15.40 Talk: Caetano Rodrigues Miranda (University of Sao Paulo):
"Materials discovery for biomedical applications: from machine learning and first-principles calculations to finite elements"

15.40-15.50 Coffee break

15.50-17.30 Poster session 1

Wednesday 24 February

13.30-14.06 Plenary: Nicola Spaldin (ETHZ):
"Finding Happiness and Saving the World through Electronic Structure Calculations"

14.06-14.16 Coffee break

14.16-14.27 Talk: Nongnuch Artrith (Columbia University):
"Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide"

14.27-14.48 Talk: Julen Ibanez Azpiroz (Material Physics Center, San Sebastian):
"Ab initio calculation of the shift photocurrent by Wannier interpolation"

14.48-15.09 Talk: Guglielmo Mazzola (IBM Research):
"Machine learning physics of dense hydrogen"

15.09-15.30 Talk: Djordje Dangic (Tyndall National Institute):
"Lattice thermal conductivity of highly anharmonic materials: Beyond the Boltzmann transport approach"

15.30-15.40 Coffee break

15.40-17.30 Poster session 2

Thursday 25 February

13.30-14.06 Plenary: Michele Parrinello (ETHZ): TBA

14.06-14.16 Coffee break

14.16-14.27 Talk: Swastika Bhattacharya (Indian Institute of Science Education and Research):
"Composition of the Earth’s inner core"

14.27-14.48 Talk: David Jacob (Universidad del Pais Vasco):
"Mott Metal-Insulator Transition from Steady-State Density Functional Theory"

14.48-15.09 Talk: Lorenzo Monacelli (Sapienza University of Rome):
"Time-Dependent Self Consistent Harmonic Approximation: Anharmonic nuclear quantum dynamics and time correlation functions"

15.09-15.30 Talk: Massimiliano Stengel (ICMAB-CSIC):
"Long-range dielectric screening and interatomic force constants in two dimensions"

15.30-15.40 Coffee break

15.40-17.30 Poster session 3

The event will be held on-line with the technical support of the International Centre for Theoretical Physics (ICTP), and is organized by Francesco Mauri (Universita` la Sapienza, Rome), Tanusri Saha-Dasgupta (S.N. Bose National Centre, Kolkata), and myself.

The “Total Energy” Workshop has been held traditionally in Trieste every two years since 1987. 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. In these strange times, we had the feeling that it is important to keep our community together and to continue exchange information on exciting developments in our field. For this reason, we decided to opt for an on-line "micro" version of this workshop, which has been for decades an essential place for meeting and discussion.

On behalf of the organizing committee

Nicola Seriani
ICTP