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A software for generating and optimizing pseudopotentials

Citace:
CIMRMAN, R.., VACKÁŘ, J.., NOVÁK, M.. A software for generating and optimizing pseudopotentials. In Proceedings of the conference Engineering Mechanics 2019. Praha: Institute of Thermomechanics, The Czech Academy of Sciences, v. v. i., 2019. s. 77-80. ISBN: 978-80-87012-71-0 , ISSN: 1805-8248
Druh: STAŤ VE SBORNÍKU
Jazyk publikace: eng
Anglický název: A software for generating and optimizing pseudopotentials
Rok vydání: 2019
Místo konání: Praha
Název zdroje: Institute of Thermomechanics, The Czech Academy of Sciences, v. v. i.
Autoři: Ing. Robert Cimrman Ph.D. , Jiří Vackář , Matyáš Novák
Abstrakt EN: We wish to compute potentials for molecular dynamics simulations around a crack tip in iron that would be as precise as possible. The potentials will be constructed with help of our ab-initio electronic calculations code, that relies on the density functional theory and the pseudopotential approach. In this contribution we describe an approach and its new implementation for generating and optimizing the so called environment-reflecting all-electron pseudopotentials. A preliminary example is shown.
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