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excited-state optimization 1hybrid functionals 1quantum defects 1variational monte carlo 1wavefunction parameters 1

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physics.comp-ph2025

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer

Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30

Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mol…