Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm

Bryan K Clark, Miguel A. Morales, Jeremy McMinis, Jeongnim Kim, Gustavo E. Scuseria

Research output: Contribution to journalArticle

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 languageEnglish (US)
Article number244105
JournalJournal of Chemical Physics
Volume135
Issue number24
DOIs
StatePublished - Dec 28 2011
Externally publishedYes

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Wave functions
wave functions
Molecules
Water
water
molecules
determinants
energy
Ground state
Electronic structure
Monte Carlo method
Monte Carlo methods
Physics
electronic structure
costs
scaling
Data storage equipment
physics
ground state
excitation

ASJC Scopus subject areas

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

Cite this

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.

In: Journal of Chemical Physics, Vol. 135, No. 24, 244105, 28.12.2011.

Research output: Contribution to journalArticle

Clark, Bryan K ; Morales, Miguel A. ; McMinis, Jeremy ; Kim, Jeongnim ; Scuseria, Gustavo E. / Computing the energy of a water molecule using multideterminants : A simple, efficient algorithm. In: Journal of Chemical Physics. 2011 ; Vol. 135, No. 24.
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