Quantum Simulation of the electronic structure of diatomic molecules

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

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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.

Original languageEnglish (US)
Pages (from-to)2600-2608
Number of pages9
JournalThe Journal of chemical physics
Volume97
Issue number4
DOIs
StatePublished - Jan 1 1992

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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