8 citations · 8 across the 1 of their papers we have counts for
6 papers
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…
A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation
Alfonso Annarelli, Dario Alfè, Andrea Zen
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary…
An accurate and efficient framework for modelling the surface chemistry of ionic materials
Benjamin X. Shi, Andrew S. Rosen, Tobias Schäfer +4
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as…
Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
Benjamin X. Shi, Flaviano Della Pia, Yasmine S. Al-Hamdani +3
The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many m…
Basis set incompleteness errors in fixed-node diffusion Monte Carlo calculations on non-covalent interactions
Kousuke Nakano, Benjamin X. Shi, Dario Alfè +1
Basis set incompleteness error (BSIE) is a common source of error in quantum chemistry (QC) calculations, but it has not been comprehensively studied in fixed-node Diffusion Monte…