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Author

Kousuke Nakano

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Open access Apr 2026

Improving the accuracy of fixed-node diffusion Monte Carlo for non-covalent interactions.

Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely used benchmark methods for noncovalent interactions (NCIs). However, recent studies have reported notable discrepancies for several hydrogen-bonded and dispersion-dominated systems, raising questions about the accuracy of the approximat...

Kousuke Nakano, B. X. Shi, D. Alfé et al. · 1 citation
Preprint Jul 2026

jQMC: A JAX-based ab initio quantum Monte Carlo package designed for GPU-accelerated computing

We present jQMC, a Python-based computational package for {\it ab initio} Quantum Monte Carlo (QMC) simulations, designed for modern GPU-accelerated computing environments. jQMC implements two well-established QMC algorithms: Variational Monte Carlo (VMC) and the lattice-regularized variant of Diffusion Monte Carlo (LR...

Kousuke Nakano, Michele Casula · 0 citations

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