### 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 |

State | Published - 1992 |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*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.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 97, no. 4, pp. 2600-2608.

}

TY - JOUR

T1 - Quantum Simulation of the electronic structure of diatomic molecules

AU - Subramaniam, Ravi P.

AU - Lee, Michael A.

AU - Schmidt, Kevin

AU - Moskowitz, Jules W.

PY - 1992

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.

UR - http://www.scopus.com/inward/record.url?scp=36448998670&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36448998670&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:36448998670

VL - 97

SP - 2600

EP - 2608

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

ER -