Přejít k obsahu


Computing forces on atoms in electronic structure calculations

Citace:
NOVÁK, M.., VACKÁŘ, J.., CIMRMAN, R.. Computing forces on atoms in electronic structure calculations. In Seminar on Numerical Analysis & Winter School. Frýdek-Místek: Institute of Geonics of the Czech Academy of Sciences, 2019. s. 108-110. ISBN: 978-80-86407-73-9 , ISSN: neuvedeno
Druh: STAŤ VE SBORNÍKU
Jazyk publikace: eng
Anglický název: Computing forces on atoms in electronic structure calculations
Rok vydání: 2019
Místo konání: Frýdek-Místek
Název zdroje: Institute of Geonics of the Czech Academy of Sciences
Autoři: Matyáš Novák , Jiří Vackář , Ing. Robert Cimrman Ph.D.
Abstrakt EN: The poster describes ways of computing the sensitivity of the energy to change in atomic sites positions, also known as Hellmann-Feynman forces - a very important quantity in the physics of materials with many applications, such as finding stable atomic positions. We present several approaches for evaluating the Hellmann-Feynman forces within the density functional theory in combination with nonlocal ab-initio pseudopotentials and the finite-element method. Test calculations on simple molecules and the convergence properties of those approaches are analyzed.
Klíčová slova

Zpět

Patička