### Abstract

Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational ansatz in electronic structure, more sophisticated wave functions are critical to ascertaining new physics. One such wave function is the multi-Slater-Jastrow wave function which consists of a Jastrow function multiplied by the sum of Slater determinants. In this paper we describe a method for working with these wave functions in QMC codes that is easy to implement, efficient both in computational speed as well as memory, and easily parallelized. The computational cost scales quadratically with particle number making this scaling no worse than the single determinant case and linear with the total number of excitations. Additionally, we implement this method and use it to compute the ground state energy of a water molecule.

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

Article number | 244105 |

Journal | Journal of Chemical Physics |

Volume | 135 |

Issue number | 24 |

DOIs | |

State | Published - Dec 28 2011 |

Externally published | Yes |

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### ASJC Scopus subject areas

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

### Cite this

*Journal of Chemical Physics*,

*135*(24), [244105]. https://doi.org/10.1063/1.3665391

**Computing the energy of a water molecule using multideterminants : A simple, efficient algorithm.** / Clark, Bryan K; Morales, Miguel A.; McMinis, Jeremy; Kim, Jeongnim; Scuseria, Gustavo E.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 135, no. 24, 244105. https://doi.org/10.1063/1.3665391

}

TY - JOUR

T1 - Computing the energy of a water molecule using multideterminants

T2 - A simple, efficient algorithm

AU - Clark, Bryan K

AU - Morales, Miguel A.

AU - McMinis, Jeremy

AU - Kim, Jeongnim

AU - Scuseria, Gustavo E.

PY - 2011/12/28

Y1 - 2011/12/28

N2 - Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational ansatz in electronic structure, more sophisticated wave functions are critical to ascertaining new physics. One such wave function is the multi-Slater-Jastrow wave function which consists of a Jastrow function multiplied by the sum of Slater determinants. In this paper we describe a method for working with these wave functions in QMC codes that is easy to implement, efficient both in computational speed as well as memory, and easily parallelized. The computational cost scales quadratically with particle number making this scaling no worse than the single determinant case and linear with the total number of excitations. Additionally, we implement this method and use it to compute the ground state energy of a water molecule.

AB - Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational ansatz in electronic structure, more sophisticated wave functions are critical to ascertaining new physics. One such wave function is the multi-Slater-Jastrow wave function which consists of a Jastrow function multiplied by the sum of Slater determinants. In this paper we describe a method for working with these wave functions in QMC codes that is easy to implement, efficient both in computational speed as well as memory, and easily parallelized. The computational cost scales quadratically with particle number making this scaling no worse than the single determinant case and linear with the total number of excitations. Additionally, we implement this method and use it to compute the ground state energy of a water molecule.

UR - http://www.scopus.com/inward/record.url?scp=84855280747&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84855280747&partnerID=8YFLogxK

U2 - 10.1063/1.3665391

DO - 10.1063/1.3665391

M3 - Article

C2 - 22225142

AN - SCOPUS:84855280747

VL - 135

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

M1 - 244105

ER -