Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

Claudia Filippi, R. Assaraf, S. Moroni

Research output: Contribution to journalArticleAcademicpeer-review

26 Citations (Scopus)

Abstract

We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, in both all-electron and pseudopotential calculations.
Original languageEnglish
Article number194105
Pages (from-to)194105-
JournalJournal of chemical physics
Volume144
Issue number194105
DOIs
Publication statusPublished - 2016

Keywords

  • METIS-319087
  • IR-103627

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