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Author

D. Alfé

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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

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