Jan Hermann: Developing new methods for electronic-structure calculations (10.3.2022)

vo štvrtok 10.3.2022 o 14:00 hod. v miestnosti F2/272

04. 03. 2022 22.59 hod.
Od: Matej Badin

Prednášajúci: Dr. Jan Hermann (Junior group leader, Freie Universität Berlin a Berlin Institute for the Foundations of Learning and Data)

Názov: Developing new methods for electronic-structure calculations

Termín: 10.3.2022, 14:00 hod., F2/272


I will talk about two novel methods for electronic-structure calculations. The first is a deep-learning approach to quantum Monte Carlo, which provides highly accurate ground-state electronic wave functions and energies, and offers an alternative to the large and inefficient expansions in Slater determinants used in high-accuracy quantum chemistry. The second is a semi-empirical density-functional model of van der Waals interactions in molecules and materials that unifies many-body atomic approaches and nonlocal density functionals to offer a general, efficient, and accurate method.