A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method: Application to atoms from lithium to neon

Naoto Umezawa, Shinji Tsuneyuki, Takahisa Ohno, Kenji Shiraishi, Toyohiro Chikyow

研究成果: Article査読

22 被引用数 (Scopus)

抄録

We suggest a practical solution to dealing with the three-body interactions in the transcorrelated variational Monte Carlo method (TC-VMC). In the TC-VMC method, which was suggested in our previous paper [N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003)], the Jastrow-Slater-type wave function is efficiently optimized through a self-consistent procedure by minimizing the variance of the local energy. The three-body terms in the transcorrelated self-consistent-field equation, which have been simply ignored in our previous works, are efficiently calculated by the Monte Carlo numerical integration. We found that our treatment for the three-body interactions is successful for atoms from Li to Ne.

本文言語English
論文番号224101
ジャーナルJournal of Chemical Physics
122
22
DOI
出版ステータスPublished - 2005 6 8
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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