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In recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (DMET) has been reformulated through the use of the Householder transfo
Externí odkaz:
http://arxiv.org/abs/2407.14278
Autor:
Cernatic, Filip, Fromager, Emmanuel
Publikováno v:
J. Comput. Chem. 2024, 1
A recent work [arXiv:2401.04685] has merged $N$-centered ensembles of neutral and charged electronic ground states with ensembles of neutral ground and excited states, thus providing a general and in-principle exact (so-called extended $N$-centered)
Externí odkaz:
http://arxiv.org/abs/2402.07161
Publikováno v:
Phys. Rev. B 109, 235113 (2024)
This work merges two different types of many-electron ensembles, namely the Theophilou-Gross-Oliveira-Kohn ensembles of ground and neutrally-excited states, and the more recent $N$-centered ensembles of neutral and charged ground states. On that basi
Externí odkaz:
http://arxiv.org/abs/2401.04685
Publikováno v:
Top Curr Chem (Z) 380, 4 (2022)
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 i
Externí odkaz:
http://arxiv.org/abs/2109.04943
Akademický článek
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Autor:
Cernatic, Filip, Fromager, Emmanuel
Publikováno v:
Journal of Computational Chemistry; 8/15/2024, Vol. 45 Issue 22, p1945-1962, 18p
Publikováno v:
Topics in Current Chemistry
Topics in Current Chemistry, 2022, 380 (1), ⟨10.1007/s41061-021-00359-1⟩
Topics in Current Chemistry, 2022, 380 (1), ⟨10.1007/s41061-021-00359-1⟩
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 i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ba479ee4731e24916c70e4d1ca7f319
https://hal.archives-ouvertes.fr/hal-03511517
https://hal.archives-ouvertes.fr/hal-03511517