Quantum Simulation of the electronic structure of diatomic molecules

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

Research output: Contribution to journalArticle

18 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)2600-2608
Number of pages9
JournalThe Journal of Chemical Physics
Volume97
Issue number4
StatePublished - 1992

Fingerprint

diatomic molecules
Green's function
Electronic structure
Green's functions
electronic structure
Molecules
Quantum chemistry
Electron correlations
simulation
quantum chemistry
Wave functions
Binding energy
Monte Carlo method
Monte Carlo methods
binding energy
wave functions
energy
approximation
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Subramaniam, R. P., Lee, M. A., Schmidt, K., & Moskowitz, J. W. (1992). Quantum Simulation of the electronic structure of diatomic molecules. The Journal of Chemical Physics, 97(4), 2600-2608.

Quantum Simulation of the electronic structure of diatomic molecules. / Subramaniam, Ravi P.; Lee, Michael A.; Schmidt, Kevin; Moskowitz, Jules W.

In: The Journal of Chemical Physics, Vol. 97, No. 4, 1992, p. 2600-2608.

Research output: Contribution to journalArticle

Subramaniam, RP, Lee, MA, Schmidt, K & Moskowitz, JW 1992, 'Quantum Simulation of the electronic structure of diatomic molecules', The Journal of Chemical Physics, vol. 97, no. 4, pp. 2600-2608.
Subramaniam, Ravi P. ; Lee, Michael A. ; Schmidt, Kevin ; Moskowitz, Jules W. / Quantum Simulation of the electronic structure of diatomic molecules. In: The Journal of Chemical Physics. 1992 ; Vol. 97, No. 4. pp. 2600-2608.
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