Search results
- 1.0576991 - FZÚ 2024 RIV NL eng J - Journal Article
Novák, Matyáš - Vackář, Jiří - Cimrman, R. - Šipr, Ondřej
Adaptive Anderson mixing for electronic structure calculations.
Computer Physics Communications. Roč. 292, Nov (2023), č. článku 108865. ISSN 0010-4655. E-ISSN 1879-2944
R&D Projects: GA ČR(CZ) GA23-04746S
Institutional support: RVO:68378271
Keywords : nonlinear solver * adapted mixing coefficient * Anderson mixing * electronic structure calculations * self-consistent cycle
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 6.2, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.cpc.2023.108865
Permanent Link: https://hdl.handle.net/11104/0346769 - 2.0534787 - FZÚ 2021 RIV NL eng J - Journal Article
Novák, Matyáš - Vackář, Jiří - Cimrman, R.
Evaluating Hellmann-Feynman forces within non-local pseudopotentials.
Computer Physics Communications. Roč. 250, May (2020), s. 1-10, č. článku 107034. ISSN 0010-4655. E-ISSN 1879-2944
R&D Projects: GA ČR(CZ) GA17-12925S; GA ČR GA17-14840S
Institutional support: RVO:68378271
Keywords : ab-initio calculations * electronic structure * pseudopotential * Hellman-Feynman forces
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 4.390, year: 2020
Method of publishing: Limited access
https://doi.org/10.1016/j.cpc.2019.107034
Permanent Link: http://hdl.handle.net/11104/0312957 - 3.0499536 - FZÚ 2019 RIV NL eng J - Journal Article
Cimrman, R. - Novák, Matyáš - Kolman, Radek - Tůma, Miroslav - Vackář, Jiří
Isogeometric analysis in electronic structure calculations.
Mathematics and Computers in Simulation. Roč. 145, Mar (2018), s. 125-135. ISSN 0378-4754. E-ISSN 1872-7166
R&D Projects: GA ČR(CZ) GAP108/11/0853; GA ČR(CZ) GAP101/12/2315; GA ČR GA17-12925S
Institutional support: RVO:68378271 ; RVO:61388998 ; RVO:67985807
Keywords : electronic structure * Density functional theory * finite element method * isogeometric analysis
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Materials engineering (UT-L); Applied mathematics (UIVT-O)
Impact factor: 1.409, year: 2018
Permanent Link: http://hdl.handle.net/11104/0291742 - 4.0489342 - FZÚ 2019 RIV US eng J - Journal Article
Cimrman, R. - Novák, Matyáš - Kolman, Radek - Tůma, Miroslav - Plešek, Jiří - Vackář, Jiří
Convergence study of isogeometric analysis based on Bezier extraction in electronic structure calculations.
Applied Mathematics and Computation. Roč. 319, Feb (2018), s. 138-152. ISSN 0096-3003. E-ISSN 1873-5649
R&D Projects: GA ČR GA17-12925S; GA ČR(CZ) GAP108/11/0853; GA MŠMT(CZ) EF15_003/0000493
Institutional support: RVO:68378271 ; RVO:61388998 ; RVO:67985807
Keywords : electronic structure calculation * density functional theory * finite element method * isogeometric analysis
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Materials engineering (UT-L); Applied mathematics (UIVT-O)
Impact factor: 3.092, year: 2018
Permanent Link: http://hdl.handle.net/11104/0283780