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 - 2.0564646 - FZÚ 2023 RIV DE eng J - Journal Article
Khan, S.A. - Šipr, Ondřej - Vackář, Jiří - Minár, J.
Dependence of the electronic structure of β-Si6-zAlzOzN8-z on the (Al,O) concentration z and on the temperature.
Zeitschrift für anorganische und allgemeine Chemie. Roč. 648, č. 21 (2022), č. článku e202200185. ISSN 0044-2313. E-ISSN 1521-3749
R&D Projects: GA ČR(CZ) GA20-18725S
Institutional support: RVO:68378271
Keywords : β-Si6-zAlzOzN8-z * LEDs * electronic structure * FLAPW * green function KKR method
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 1.4, year: 2022
Method of publishing: Limited access
https://doi.org/10.1002/zaac.202200185
Permanent Link: https://hdl.handle.net/11104/0336303 - 3.0562539 - FZÚ 2023 RIV US eng J - Journal Article
Šipr, Ondřej - Mankovsky, S. - Vackář, Jiří - Ebert, H. - Marmodoro, Alberto
Temperature-induced changes in the magnetism of Laves phase rare-earth-iron intermetallics by ab initio calculations.
Physical Review B. Roč. 106, č. 14 (2022), č. článku 144416. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR(CZ) GA20-18725S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : first-principles calculations * magnetism * spin-orbit coupling * thermal properties * coherent potential approximation * Korringa-Kohn-Rostoker method
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1103/PhysRevB.106.144416
Permanent Link: https://hdl.handle.net/11104/0334851 - 4.0534787 - 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 - 5.0499536 - 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 - 6.0498330 - FZÚ 2019 RIV GB eng J - Journal Article
Šipr, Ondřej - Vackář, Jiří - Minár, J.
Finite lifetime broadening of calculated X-ray absorption spectra: possible artefacts close to the edge.
Journal of Synchrotron Radiation. Roč. 25, č. 2 (2018), s. 523-528. ISSN 0909-0495. E-ISSN 1600-5775
R&D Projects: GA MŠMT LD15097; GA ČR GA17-14840S
Institutional support: RVO:68378271
Keywords : X-ray absorption spectroscopy * core hole lifetime * multiple-scattering formalism
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.452, year: 2018
Permanent Link: http://hdl.handle.net/11104/0290856 - 7.0489342 - 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 - 8.0466756 - FZÚ 2017 RIV GB eng J - Journal Article
Šipr, Ondřej - Vackář, Jiří - Kuzmin, A.
Effect of atomic vibrations in XANES: polarization-dependent damping of the fine structure at the Cu K-edge of (creat)2CuCl4.
Journal of Synchrotron Radiation. Roč. 23, č. 6 (2016), s. 1433-1439. ISSN 0909-0495. E-ISSN 1600-5775
R&D Projects: GA MŠMT LD15097
Institutional support: RVO:68378271
Keywords : XANES * vibrations * multiple-scattering formalism
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.011, year: 2016
Permanent Link: http://hdl.handle.net/11104/0265124 - 9.0397083 - FZÚ 2014 RIV US eng J - Journal Article
Šipr, Ondřej - Bornemann, S. - Ebert, H. - Mankovsky, S. - Vackář, Jiří - Minar, J.
Co monolayers and adatoms on Pd(100), Pd(111), and Pd(110): Anisotropy of magnetic properties.
Physical Review. B. Roč. 88, č. 6 (2013), "064411-1"-"064411-14". ISSN 1098-0121
R&D Projects: GA ČR(CZ) GAP108/11/0853
Institutional support: RVO:68378271
Keywords : anisotropy * surfaces * XMCD sum rules
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.664, year: 2013
http://link.aps.org/doi/10.1103/PhysRevB.88.064411
Permanent Link: http://hdl.handle.net/11104/0224716 - 10.0397026 - FZÚ 2014 RIV NL eng J - Journal Article
Čertík, O. - Pask, J.E. - Vackář, Jiří
A robust and general Schrödinger and Dirac solver for atomic structure calculations.
Computer Physics Communications. Roč. 184, č. 7 (2013), s. 1777-1791. ISSN 0010-4655. E-ISSN 1879-2944
R&D Projects: GA MŠMT(CZ) LC06040; GA ČR GA101/09/1630
Institutional support: RVO:68378271
Keywords : atom * electronic structure * Dirac equation * density-functional theory
Subject RIV: BE - Theoretical Physics
Impact factor: 2.407, year: 2013
http://www.sciencedirect.com/science/article/pii/S0010465513000714
Permanent Link: http://hdl.handle.net/11104/0224674