Benchmark Dataset used in the paper "Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique"

Dataset

Creator

Kosuke Nakano (author) (Search by this author)

https://orcid.org/0000-0001-7756-4355

Center for Basic Research on Materials (CBRM), National Institute for Materials Science (NIMS)

NIMS Researchers Directory SAMURAI

Kosuke Nakano ;

Stefano Battaglia (author) (Search by this author)

Department of Chemistry, University of Zurich (UZH)

Stefano Battaglia ;

Jürg Hutter (author) (Search by this author)

Department of Chemistry, University of Zurich (UZH)

Jürg Hutter

Keyword

Variational Monte Carlo, Atomic forces, rMD17

Date published

Updated at

2026-01-28 08:30:04 +0900