### Abstract

We apply the variational Monte Carlo method to the atoms He through Ne. Our trial wave function is of the form introduced by Boys and Handy. We use the Monte Carlo method to calculate the first and second derivatives of an unreweighted variance and apply Newton's method to minimize this variance. We motivate the form of the correlation function using the local current conservation arguments of Feynman and Cohen. Using a self-consistent field wave function multiplied by a Boys and Handy correlation function, we recover a large fraction of the correlation energy of these atoms. We give the value of all variational parameters necessary to reproduce our wave functions. The method can be extended easily to other atoms and to molecules.

Original language | English (US) |
---|---|

Pages (from-to) | 4172-4178 |

Number of pages | 7 |

Journal | The Journal of Chemical Physics |

Volume | 93 |

Issue number | 6 |

State | Published - 1990 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of Chemical Physics*,

*93*(6), 4172-4178.

**Correlated Monte Carlo wave functions for the atoms He through Ne.** / Schmidt, Kevin; Moskowitz, J. W.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 93, no. 6, pp. 4172-4178.

}

TY - JOUR

T1 - Correlated Monte Carlo wave functions for the atoms He through Ne

AU - Schmidt, Kevin

AU - Moskowitz, J. W.

PY - 1990

Y1 - 1990

N2 - We apply the variational Monte Carlo method to the atoms He through Ne. Our trial wave function is of the form introduced by Boys and Handy. We use the Monte Carlo method to calculate the first and second derivatives of an unreweighted variance and apply Newton's method to minimize this variance. We motivate the form of the correlation function using the local current conservation arguments of Feynman and Cohen. Using a self-consistent field wave function multiplied by a Boys and Handy correlation function, we recover a large fraction of the correlation energy of these atoms. We give the value of all variational parameters necessary to reproduce our wave functions. The method can be extended easily to other atoms and to molecules.

AB - We apply the variational Monte Carlo method to the atoms He through Ne. Our trial wave function is of the form introduced by Boys and Handy. We use the Monte Carlo method to calculate the first and second derivatives of an unreweighted variance and apply Newton's method to minimize this variance. We motivate the form of the correlation function using the local current conservation arguments of Feynman and Cohen. Using a self-consistent field wave function multiplied by a Boys and Handy correlation function, we recover a large fraction of the correlation energy of these atoms. We give the value of all variational parameters necessary to reproduce our wave functions. The method can be extended easily to other atoms and to molecules.

UR - http://www.scopus.com/inward/record.url?scp=0001665402&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001665402&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001665402

VL - 93

SP - 4172

EP - 4178

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 6

ER -