Title: A software for generating and optimizing pseudopotentials
Authors: Cimrman, Robert
Vackář, Jiří
Novák, Matyáš
Citation: 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.
Issue Date: 2019
Publisher: Institute of Thermomechanics, The Czech Academy of Sciences, v. v. i.
Document type: konferenční příspěvek
conferenceObject
URI: http://hdl.handle.net/11025/36684
ISBN: 978-80-87012-71-0
ISSN: 1805-8248
Keywords in different language: pseudopotentials;density functional theory;optimization
Abstract: 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.
Rights: Pln� text nen� p��stupn�.
� Institute of Thermomechanics, The Czech Academy of Sciences, v. v. i.
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