Fyzikální ústav Akademie věd ČR

Seminar Tuesday, 14/07/2015 15:00 - 16:00

Speakers: Matúš Dubecký (Univerzita Palackého v Olomouci)
Place: Na Slovance, main lecture hall
Presented in English
Organisers: Department of Condensed Matter Theory

Abstract: Theoretical predictions of noncovalent interaction energies, important e.g. in drug-design or design of hydrogen-storage materials, belong to grand-challenges of contemporary quantum chemistry. In this respect, quantum Monte Carlo approaches based on the fixed-node diffusion Monte Carlo, provide a promising alternative to the commonly used coupled-cluster methods for their benchmark accuracy, massive parallelism, and more favorable scaling. The talk will cover accessible introduction and recent work of the author in this field: new simple protocols based on trial wave functions with only one determinant leading to very accurate results, range of their applicability, computational issues, examples, and physics behind the success.