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pro vyhledávání: '"Daas, Timothy J."'
Autor:
Vuckovic, Stefan, Gerolin, Augusto, Daas, Timothy J., Bahmann, Hilke, Friesecke, Gero, Gori-Giorgi, Paola
While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still struggle
Externí odkaz:
http://arxiv.org/abs/2204.10769
Autor:
Daas, Timothy J., Kooi, Derk P., Grooteman, Arthur J. A. F., Seidl, Michael, Gori-Giorgi, Paola
The adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation series has been recently shown to have a large coupling-strength expansion in terms of functionals of the Hartree-Fock density with a clear physical me
Externí odkaz:
http://arxiv.org/abs/2111.13146
Autor:
Burton, Hugh G. A., Marut, Clotilde, Daas, Timothy J., Gori-Giorgi, Paola, Loos, Pierre-François
Publikováno v:
J. Chem. Phys. 155, 054107 (2021)
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin calculations is
Externí odkaz:
http://arxiv.org/abs/2105.07506
Given the omnipresence of non-covalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate models for the description of NCIs by an interpolation along the M{\o}l
Externí odkaz:
http://arxiv.org/abs/2104.04793
Autor:
Daas, Timothy J., Grossi, Juri, Vuckovic, Stefan, Musslimani, Ziad H., Kooi, Derk P., Seidl, Michael, Giesbertz, Klaas J. H., Gori-Giorgi, Paola
We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation theory. We first focus on the H atom, both in the spin-polariz
Externí odkaz:
http://arxiv.org/abs/2009.04326
Autor:
Vuckovic, Stefan, Gerolin, Augusto, Daas, Timothy J., Bahmann, Hilke, Friesecke, Gero, Gori‐Giorgi, Paola
Publikováno v:
Vuckovic, S, Gerolin, A, Daas, T J, Bahmann, H, Friesecke, G & Gori-Giorgi, P 2022, ' Density functionals based on the mathematical structure of the strong-interaction limit of DFT ', Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 13, no. 2, e1634 . https://doi.org/10.1002/wcms.1634
WIREs Comput Mol Sci.
Wiley Interdisciplinary Reviews: Computational Molecular Science, 13(2):e1634. John Wiley & Sons Inc.
WIREs Comput Mol Sci.
Wiley Interdisciplinary Reviews: Computational Molecular Science, 13(2):e1634. John Wiley & Sons Inc.
While in principle exact, Kohn–Sham density functional theory—the workhorse of computational chemistry—must rely on approximations for the exchange–correlation functional. Despite staggering successes, present-day approximations still struggl
We study numerically the strong-interaction limit of the exchange-correlation functional for neutral atoms and for Bohr atoms as the number of electrons increases. Using a compact representation, we analyse an effective second-order gradient expansio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5369f72300d0f1b6f6cdfff8d8e12a99
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