General Correlated Geminal Ansatz for Electronic Structure Calculations: Exploiting Pfaffians in Place of Determinants

We propose here a single Pfaffian correlated variational ansatz that dramatically improves the accuracy with respect to the single determinant one, while remaining at a similar computational cost. A much larger correlation energy is indeed determined by the most general two electron pairing function...

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Veröffentlicht in:	Journal of chemical theory and computation 2020-10, Vol.16 (10), p.6114-6131
Hauptverfasser:	Genovese, Claudio, Shirakawa, Tomonori, Nakano, Kousuke, Sorella, Sandro
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Benzene Computational efficiency Computing costs Correlation Density Electronic structure Electrons Fermi-Dirac statistics Mathematical analysis Quantum Electronic Structure
Online-Zugang:	Volltext
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