Quantum simulation of the electronic structure of diatomic molecules
Abstract
The domain Green's function Monte Carlo (GFMC) method with the fixednode approximation is used to calculate the binding energies and correlation energies of most of the first row diatomic molecules. Our results show that the manyelectron correlations are significant and that GFMC corrections to HartreeFock 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.
 Publication:

Journal of Chemical Physics
 Pub Date:
 August 1992
 DOI:
 10.1063/1.463048
 Bibcode:
 1992JChPh..97.2600S
 Keywords:

 Atomic Structure;
 Diatomic Molecules;
 Green'S Functions;
 Hartree Approximation;
 Monte Carlo Method;
 Quantum Chemistry;
 Chemical Bonds;
 Configuration Interaction;
 Correlation;
 Schroedinger Equation;
 Wave Functions;
 Atomic and Molecular Physics