Zobrazeno 1 - 10 of 101 pro vyhledávání: '"Jean-Pierre Flament"'
2
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Autor: Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J. Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara L. Marana, Jean-Pierre Flament, Bernard Kirtman
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00958⟩
International audience; The Crystal program for quantum-mechanical simulations of materials has been bridging the realm of molecular quantum chemistry to the realm of solid state physics for many years, since its first public version released back in
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::549f37fb18cf1695fada89b69495406e
https://hal.science/hal-03902668
Zobrazit plný text záznamu
3
Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories
Autor: Jacques K. Desmarais, Stanislav Komorovsky, Jean-Pierre Flament, Alessandro Erba
Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 154 (20), pp.204110. ⟨10.1063/5.0051447⟩
International audience; We revise formal and numerical aspects of collinear and non-collinear density functional theories in the context of a two-component self-consistent treatment of spin–orbit coupling. Theoretical and numerical analyses of the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53d253c88a4070ae48157d0a118c8376
http://hdl.handle.net/2318/1829707
Zobrazit plný text záznamu
4
Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method
Autor: Alessandro Erba, Jacques K. Desmarais, Jean-Pierre Flament, Bernard Kirtman
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (8), pp.4712-4732. ⟨10.1021/acs.jctc.1c00460⟩
Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4712-4732. ⟨10.1021/acs.jctc.1c00460⟩
International audience; A noncanonical coupled perturbed Kohn–Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment of spin–orbit coupling (SOC) is provided. We take the scalar-relativistic KS-DFT/HF solution, obtained with a relati
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::730909c175f3ca58766d6e3872b979b0
http://hdl.handle.net/2318/1829711
Zobrazit plný text záznamu
5
Adiabatic connection in spin-current density functional theory
Autor: Alessandro Erba, Jacques K. Desmarais, Jean-Pierre Flament
Publikováno v: Physical Review B
Physical Review B, American Physical Society, 2020, 102 (23), ⟨10.1103/PhysRevB.102.235118⟩
Physical Review B, 2020, 102 (23), ⟨10.1103/PhysRevB.102.235118⟩
The spin-current density functional theory (SCDFT), when formulated in a basis of Pauli spinors, provides a proper theoretical framework for the study of materials in an arbitrarily oriented external magnetic field and/or upon inclusion of spin-depen
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::80d93e04f93f46a46285ca638e8321a6
http://hdl.handle.net/2318/1800743
Zobrazit plný text záznamu
6
Fundamental Role of Fock Exchange in Relativistic Density Functional Theory
Autor: Jean-Pierre Flament, Alessandro Erba, Jacques K. Desmarais
Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2019, 10, pp.3580-3585. ⟨10.1021/acs.jpclett.9b01401⟩
Journal of Physical Chemistry Letters, 2019, 10, pp.3580-3585. ⟨10.1021/acs.jpclett.9b01401⟩
We perform a formal analysis of relativistic density functional theory for the treatment of spin-orbit coupling (SOC), noncollinear magnetization (NCM), and orbital current density (OCD). We identify specific components of the spinors (namely, those
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d833753bc5a08c7b4cf6ca2411729b5
https://hal.archives-ouvertes.fr/hal-02163004
Zobrazit plný text záznamu
7
Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories
Autor: Jean-Pierre Flament, Jacques K. Desmarais, Alessandro Erba
We revise formal and numerical aspects of collinear and noncollinear density functional theory (DFT) in the context of a two-component self-consistent treatment of spin-orbit coupling (SOC). While the extension of the standard one-component theory to
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8647f4e21d66572065f0ec49c1f30e7
http://hdl.handle.net/2318/1751674
Zobrazit plný text záznamu
9
An ab Initio Theoretical Study of the Electronic Structure of UO2+ and [UO2(CO3)3]5−
Autor: Valérie Vallet, Ulf Wahlgren, Jean-Pierre Flament, Fernando Ruipérez, Florent Réal, Cécile Danilo
Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2009, 113, pp.1420. ⟨10.1021/jp809108h⟩
Journal of Physical Chemistry A, 2009, 113, pp.1420. ⟨10.1021/jp809108h⟩
The electronic spectra up to 50,000 cm(-1) of uranyl(V) both as a bare ion, UO2(+), and coordinated with three carbonate ligands, [UO2(CO3)3]5-, are presented. Solvent effects were treated by a nonequilibrium continuum solvent model. The transition e
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9fc166445ca1a5c1a0f83a75c498c1ed
https://doi.org/10.1021/jp809108h
Zobrazit plný text záznamu
10
The luminescence spectrum of in 2GeF6 crystals—A quantum chemical study
Autor: Valérie Vallet, Luis Seijo, Jean-Pierre Flament, Belén Ordejón, Zoila Barandiarán
Publikováno v: Journal of Luminescence. 126:779-783
The 5 f 1 6 d ( t 2 g ) 1 emission spectrum of Cs 2 GeF 6 :U 4+ single crystals has been calculated using the relativistic ab initio model potential (AIMP) embedded cluster method. It consists of a series of broad, intense bands in the UV followed by
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1c12b8fa07a89224cf431e7202382a0c
https://doi.org/10.1016/j.jlumin.2006.11.015
Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání

Omezení vyhledávání
Plný text Recenzováno Digitální knihovna AV ČR
Zdroje