Zobrazeno 1 - 10 of 99 pro vyhledávání: '"Emmanuel Fromager"'
1
Akademický článek
Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals
Autor: Sajanthan Sekaran, Matthieu Saubanère, Emmanuel Fromager
Publikováno v: Computation, Vol 10, Iss 3, p 45 (2022)
Quantum embedding is a divide and conquer strategy that aims at solving the electronic Schrödinger equation of sizeable molecules or extended systems. We establish in the present work a clearer and in-principle-exact connection between density matri
Externí odkaz: https://doaj.org/article/d0dcd403f8df41749ecdfb20d5dc563f
Zobrazit plný text záznamu
2
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Autor: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang
Publikováno v: Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296d84e7ec2aabfb5c8e2a85f197cdb2
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B
Zobrazit plný text záznamu
6
Quantum embedding of multi-orbital fragments using the block-Householder transformation
Autor: Matthieu Saubanere, Sajanthan Sekaran, Emmanuel Fromager, SAAD YALOUZ
Publikováno v: The Journal of Chemical Physics. 157:214112
Recently, some of the authors introduced the use of the Householder transformation as a simple and intuitive method for the embedding of local molecular fragments (see Sekaran et. al., Phys. Rev. B 104, 035121 (2021), and Sekaran et. al., Computation
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3fb4c9e7b7d1bf072fe528b4e06269d8
https://doi.org/10.1063/5.0125683
Zobrazit plný text záznamu
7
Ensemble Density Functional Theory of Neutral and Charged Excitations
Autor: Emmanuel Fromager, Bruno Senjean, Vincent Robert, Filip Cernatic
Publikováno v: Topics in Current Chemistry. 380
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and N-centered ensemble formalisms, which are mathematically very similar and allow for an in-
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7976c299d164397d29b582bce8511cd1
https://doi.org/10.1007/s41061-021-00359-1
Zobrazit plný text záznamu
8
Householder-transformed density matrix functional embedding theory
Autor: Matthieu Saubanère, Masahisa Tsuchiizu, Sajanthan Sekaran, Emmanuel Fromager
Publikováno v: Physical Review B
Physical Review B, American Physical Society, 2021, 104 (3), pp.035121. ⟨10.1103/PhysRevB.104.035121⟩
Physical Review B, American Physical Society, 2021, 104 (3), ⟨10.1103/PhysRevB.104.035121⟩
Quantum embedding based on the (one-electron reduced) density matrix is revisited by means of the unitary Householder transformation. While being exact and equivalent to (but formally simpler than) density matrix embedding theory (DMET) in the non-in
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e27e667c03233647e9339176dfe68b6
https://doi.org/10.1103/physrevb.104.035121
Zobrazit plný text záznamu
9
Weight dependence of local exchange-correlation functionals in ensemble density-functional theory:Double excitations in two-electron systems
Autor: Emmanuel Fromager, Bruno Senjean, Clotilde Marut, Pierre-François Loos
Publikováno v: Marut, C, Senjean, B, Fromager, E & Loos, P F 2020, ' Weight dependence of local exchange-correlation functionals in ensemble density-functional theory : Double excitations in two-electron systems ', Faraday Discussions, vol. 224, pp. 402-423 . https://doi.org/10.1039/d0fd00059k
Faraday Discussions
Faraday Discussions, Royal Society of Chemistry, 2020, 224, pp.402-423. ⟨10.1039/D0FD00059K⟩
Faraday Discussions, 224, 402-423. Royal Society of Chemistry
Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited-state energies via the derivatives of the ensemble energy with respec
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44a70d1c71fee5c454d499c64a84aedc
https://hdl.handle.net/1871.1/a8ebfec6-d9a5-45ca-80e0-42df195dfbe1
Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání

Omezení vyhledávání
Plný text Recenzováno Digitální knihovna AV ČR
Zdroje