Generalizing Double-Hybrid Density Functionals : Impact of Higher-Order Perturbation Terms
Connections between the Görling-Levy (GL) perturbation theory and the parameters of double-hybrid (DH) density functional are established via adiabatic connection formalism. Moreover, we present a more general DH density functional theory, where the higher-order perturbation terms beyond the second-order GL2 one, such as GL3 and GL4, also contribute. It is shown that a class of DH functionals including previously proposed ones can be formed using the present construction. Based on the proposed formalism, we assess the performance of higher-order DH and long-range corrected DH formed on the Perdew-Burke-Ernzerhof (PBE) semilocal functional and second-order GL2 correlation energy. The underlying construction of DH functionals based on the generalized many-body perturbation approaches is physically appealing in terms of the development of the non-local forms using more accurate and sophisticated semilocal functionals.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2020 |
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| Erschienen: |
2020 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:16 |
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| Enthalten in: |
Journal of chemical theory and computation - 16(2020), 12 vom: 08. Dez., Seite 7413-7430 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Jana, Subrata [VerfasserIn] |
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| Anmerkungen: |
Date Revised 07.04.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1021/acs.jctc.0c00823 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM31772889X |
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| 500 | |a Date Revised 07.04.2024 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a Connections between the Görling-Levy (GL) perturbation theory and the parameters of double-hybrid (DH) density functional are established via adiabatic connection formalism. Moreover, we present a more general DH density functional theory, where the higher-order perturbation terms beyond the second-order GL2 one, such as GL3 and GL4, also contribute. It is shown that a class of DH functionals including previously proposed ones can be formed using the present construction. Based on the proposed formalism, we assess the performance of higher-order DH and long-range corrected DH formed on the Perdew-Burke-Ernzerhof (PBE) semilocal functional and second-order GL2 correlation energy. The underlying construction of DH functionals based on the generalized many-body perturbation approaches is physically appealing in terms of the development of the non-local forms using more accurate and sophisticated semilocal functionals | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Śmiga, Szymon |e verfasserin |4 aut | |
| 700 | 1 | |a Constantin, Lucian A |e verfasserin |4 aut | |
| 700 | 1 | |a Samal, Prasanjit |e verfasserin |4 aut | |
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| 856 | 4 | 0 | |u http://dx.doi.org/10.1021/acs.jctc.0c00823 |3 Volltext |
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