Quantum Simulation of the electronic structure of diatomic molecules

Ravi P. Subramaniam; Michael A. Lee; Kevin Schmidt; Jules W. Moskowitz

doi:10.1063/1.463048

Quantum Simulation of the electronic structure of diatomic molecules

Ravi P. Subramaniam, Michael A. Lee, Kevin Schmidt, Jules W. Moskowitz

Physics

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18 Scopus citations

Abstract

The domain Green's function Monte Carlo (GFMC) method with the fixed-node approximation is used to calculate the binding energies and correlation energies of most of the first row diatomic molecules. Our results show that the many-electron correlations are significant and that GFMC corrections to Hartree-Fock wave functions produce 80% to 90% of the correlation energy. Our GFMC calculations have an accuracy comparable to or better than standard methods in quantum chemistry.

Original language	English (US)
Pages (from-to)	2600-2608
Number of pages	9
Journal	The Journal of chemical physics
Volume	97
Issue number	4
DOIs	https://doi.org/10.1063/1.463048
State	Published - 1992

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.463048

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abstract = "The domain Green's function Monte Carlo (GFMC) method with the fixed-node approximation is used to calculate the binding energies and correlation energies of most of the first row diatomic molecules. Our results show that the many-electron correlations are significant and that GFMC corrections to Hartree-Fock wave functions produce 80% to 90% of the correlation energy. Our GFMC calculations have an accuracy comparable to or better than standard methods in quantum chemistry.",

author = "Subramaniam, {Ravi P.} and Lee, {Michael A.} and Kevin Schmidt and Moskowitz, {Jules W.}",

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AU - Lee, Michael A.

AU - Schmidt, Kevin

AU - Moskowitz, Jules W.

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Y1 - 1992

N2 - The domain Green's function Monte Carlo (GFMC) method with the fixed-node approximation is used to calculate the binding energies and correlation energies of most of the first row diatomic molecules. Our results show that the many-electron correlations are significant and that GFMC corrections to Hartree-Fock wave functions produce 80% to 90% of the correlation energy. Our GFMC calculations have an accuracy comparable to or better than standard methods in quantum chemistry.

AB - The domain Green's function Monte Carlo (GFMC) method with the fixed-node approximation is used to calculate the binding energies and correlation energies of most of the first row diatomic molecules. Our results show that the many-electron correlations are significant and that GFMC corrections to Hartree-Fock wave functions produce 80% to 90% of the correlation energy. Our GFMC calculations have an accuracy comparable to or better than standard methods in quantum chemistry.

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Quantum Simulation of the electronic structure of diatomic molecules

Abstract

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