Quantum simulation of the electronic structure of diatomic molecules
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.
- 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