Role of the one-body Jastrow factor in the transcorrelated self-consistent field equation

Naoto Umezawa, Toyohiro Chikyow

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

The one-body Jastrow factor has been introduced into the transcorrelated variational Monte Carlo (TC-VMC) method. The principal role of the one-body Jastrow factor in the Jastrow-Slater-type wave function is to prevent an unfavorable effect of the two-body Jastrow factor that alters the charge density. In the TC-VMC method, since the one-body orbitals are optimized by the transcorrelated self-consistent field (TC-SCF) equations, which take into account the electron-electron correlation interactions originating from the two-body Jastrow factor, the unfavorable effect of altering charge density can be avoided without introducing the one-body Jastrow factor. However, it is found that it is still better to incorporate a one-body Jastrow factor into the TC-VMC method for the practical effect of reducing numerical errors caused by the Monte Carlo sampling and the reweighting calculations in solving the TC-SCF equations. Moreover, since the one-body Jastrow function adopted in the present work is constructed from the two-body Jastrow factor without increasing any variational parameter, the computational cost is not significantly increased. The preferable effect of the use of the one-body Jastrow factor in the TC-VMC calculation is demonstrated for atoms.

Original languageEnglish
Pages (from-to)1477-1486
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume106
Issue number7
DOIs
Publication statusPublished - 2006 Jun 1
Externally publishedYes

Keywords

  • One-body Jastrow factor
  • Transcorrelated method

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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