Article Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique

Kousuke Nakano SAMURAI ORCID (National Institute for Materials Science) ; Stefano Battaglia ; Jürg Hutter

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Kousuke Nakano, Stefano Battaglia, Jürg Hutter. Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique. JOURNAL OF CHEMICAL PHYSICS. 2026, 164 (12), 124113. https://doi.org/10.1063/5.0311160

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(abstract)

申請者が以前開発した第一原理変分量子モンテカルロ法における原子に働く力の計算は、大規模系についてはその適用が計算コストの観点から難しかったが、今回、University of Zurichに所属する研究者の手助けを受けて、その計算コストの問題を解決した。

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Keyword: ab initio Quantum Monte Carlo

Date published: 2026-03-28

Publisher: AIP Publishing

Journal:

  • JOURNAL OF CHEMICAL PHYSICS (ISSN: 00219606) vol. 164 issue. 12 124113

Funding:

  • RIKEN Center for Computational Science hp250031
  • Ministry of Education, Culture, Sports, Science and Technology JPMXS0320220025
  • Murata Science and Education Foundation M24AN006
  • Japan Science and Technology Agency JPMJPR24J9
  • Japan Society for the Promotion of Science 25K00216
  • National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials 205602

Manuscript type: Publisher's version (Version of record)

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First published URL: https://doi.org/10.1063/5.0311160

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Updated at: 2026-04-02 10:26:04 +0900

Published on MDR: 2026-04-02 12:25:43 +0900

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