most citedA brief introduction to the diffusion Monte Carlo method and the fixed-node approximation

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physics.comp-ph2025

Accurate and efficient machine learning interatomic potentials for finite temperature modeling of molecular crystals

Flaviano Della Pia, Benjamin X. Shi, Venkat Kapil +3

As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for t…

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 mole…