Title: Sensitivity analysis of total energy in electronic structure calculations
Authors: Novák, M.
Vackář, J.
Cimrman, R.
Citation: Computational mechanics 2018: book of extended abstracts: 34th conference with international participation, p. 75-76.
Issue Date: 2018
Publisher: Západočeská univerzita v Plzni
Document type: konferenční příspěvek
URI: http://hdl.handle.net/11025/30815
ISBN: 978-80-261-0819-1
Keywords: analýza citlivosti;celková energie;meziatomové vzdálenosti
Keywords in different language: sensitivity analysis;total energy;interatomic distances
Abstract in different language: In the contribution, several approaches to evaluating this term will be analyzed in terms of convergence properties and computing demands using test calculations on simple molecules of nitric oxide, carbon dioxide and tetrafluormethane, see Fig. 1, with interatomic distances scaled by a variable factor.
Rights: Copyright © 2018 University of West Bohemia, Plzeň, Czech Republic
Appears in Collections:Konferenční příspěvky / Conference Papers (KME)
Computational mechanics 2018
Computational mechanics 2018

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