Real-space Mott-Anderson electron localization with long-range interactions

Autor: Antoine Marie, Derk P. Kooi, Juri Grossi, Michael Seidl, Ziad H. Musslimani, Klaas J. H. Giesbertz, Paola Gori-Giorgi

Publikováno v: Physical Review Research, Vol 4, Iss 4, p 043192 (2022)

Real materials always contain, to some extent, randomness in the form of defects or irregularities. It is known since the seminal work of Anderson that randomness can drive a metallic phase to an insulating one, and the mechanism responsible for this

Externí odkaz: https://doaj.org/article/0bbad5bb797e4b30b63f24428a5bb056

One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures

Autor: Michael Ruggenthaler, Klaas J. H. Giesbertz

Publikováno v: Physics Reports: Review Section of Physics Letters
Giesbertz, K J H & Ruggenthaler, M 2019, ' One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures ', Physics Reports, vol. 806, pp. 1-47 . https://doi.org/10.1016/j.physrep.2019.01.010
Physics Reports

In this review we provide a rigorous and self-contained presentation of one-body reduced density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where density-functional theory (DFT) implicitly becomes a 1RDM functional

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b97e0f3e1febbc1d886ad49eac37c7c
http://www.scopus.com/inward/record.url?scp=85062675452&partnerID=8YFLogxK

Erratum: 'Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms' [J. Chem. Phys., 153, 214112 (2020)]

Autor: Michael Seidl, Timothy J. Daas, Juri Grossi, Ziad H. Musslimani, Paola Gori-Giorgi, Klaas J. H. Giesbertz, Stefan Vuckovic, Derk P. Kooi

Publikováno v: Journal of Chemical Physics, 154(18):189901, 1-2. American Institute of Physics Publising LLC
Daas, T J, Grossi, J, Vuckovic, S, Musslimani, Z H, Kooi, D P, Seidl, M, Giesbertz, K J H & Gori-Giorgi, P 2021, ' Erratum: "Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms" [J. Chem. Phys., 153, 214112 (2020)] ', Journal of Chemical Physics, vol. 154, no. 18, 189901, pp. 1-2 . https://doi.org/10.1063/5.0053838

We correct an error in Eq. (19) of the article, namely, a missing factor 1/2. The correct equation reads (Farmula Presenred) This is only a misprint in the article and does not affect any of the results, which were obtained from the correct equations

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a90588bee5e3ba62973a3415197d3e49
http://www.scopus.com/inward/record.url?scp=85105945231&partnerID=8YFLogxK

Functional derivative of the zero-point-energy functional from the strong-interaction limit of density-functional theory

Autor: Michael Seidl, Klaas J. H. Giesbertz, Paola Gori-Giorgi, Juri Grossi

Publikováno v: Physical Review A
Grossi, J, Seidl, M, Gori-Giorgi, P & Giesbertz, K J H 2019, ' Functional derivative of the zero-point-energy functional from the strong-interaction limit of density-functional theory ', Physical Review A, vol. 99, no. 5, 052504 . https://doi.org/10.1103/PhysRevA.99.052504
Physical Review A, 99(5):052504. American Physical Society

We derive an explicit expression for the functional derivative of the subleading term in the strong interaction limit expansion of the generalized Levy--Lieb functional for the special case of two electrons in one dimension. The expression is derived

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c3b982f8113a017ea6892c0cc996d9b

Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory

Autor: Robert van Leeuwen, Klaas J. H. Giesbertz, A.-M. Uimonen

Publikováno v: European Physical Journal B, 91:282, 1-16. Springer New York
Giesbertz, K J H, Uimonen, A M & van Leeuwen, R 2018, ' Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory ', European Physical Journal B, vol. 91, 282, pp. 1-16 . https://doi.org/10.1140/epjb/e2018-90279-1

We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega [\mathbf{G}]$ regar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a08522f30a1fdd029e827f0c530021b5
https://doi.org/10.1140/epjb/e2018-90279-1