Diagrammatic Monte Carlo for electronic correlation in molecules: high-order many-body perturbation theory with low scaling
We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M{\o}ller-Plesset (MPn) perturbation series, obtaining accurate correlation energies up to n = 5, with quadratic scali...
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| Hauptverfasser: | , , , |
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| Dokumenttyp: | Article (Journal) Kapitel/Artikel |
| Sprache: | Englisch |
| Veröffentlicht: |
March 25, 2022
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| In: |
Arxiv
Year: 2022, Pages: 1-10 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: http://arxiv.org/abs/2203.12666
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| Verfasserangaben: | G. Bighin, Q.P. Ho, M. Lemeshko, T.V. Tscherbul |
| Zusammenfassung: | We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M{\o}ller-Plesset (MPn) perturbation series, obtaining accurate correlation energies up to n = 5, with quadratic scaling in the number of basis functions. Our technique reduces the computational complexity of the molecular many-fermion correlation problem, opening up the possibility of low-scaling, accurate stochastic computations for a wide class of many-body systems described by Hugenholtz diagrams. |
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| Beschreibung: | Gesehen am 11.10.2022 Version 1 vom 23. März 2022 |
| Beschreibung: | Online Resource |