| 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 conferenceObject |
| URI: | http://hdl.handle.net/11025/30815 https://www.zcu.cz/export/sites/zcu/pracoviste/vyd/online/FAV_Computational_Mechanics_2018.pdf |
| 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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