11 citations · 68 across the 18 of their papers we have counts for
3 papers · 1 filter
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Niamh O'Neill, Benjamin X. Shi, William Baldwin +5
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (q…
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…
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…