Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials

Roi Baer*, Daniel Neuhauser

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

Shifted contour auxiliary field Monte Carlo is implemented for molecular electronic structure using a plane-waves basis and norm conserving pseudopotentials. The merits of the method are studied by computing atomization energies of H2, BeH2, and Be2. By comparing with high correlation methods, DFT-based norm conserving pseudopotentials are evaluated for performance in fully correlated molecular computations. Pseudopotentials based on generalized gradient approximation lead to consistently better atomization energies than those based on the local density approximation, and we find there is room for designing pseudopotentials better suited for full valence correlation.

Original languageAmerican English
Pages (from-to)1679-1684
Number of pages6
JournalJournal of Chemical Physics
Volume112
Issue number4
DOIs
StatePublished - 22 Jan 2000

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