407 citations · 2.3k across the 23 of their papers we have counts for
23 papers
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…
Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code
R. J. Needs, M. D. Towler, N. D. Drummond +2
We present an overview of the variational and diffusion quantum Monte Carlo methods as implemented in the CASINO program. We particularly focus on developments made in the last dec…
Benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their Description of sI Methane Hydrate against Diffusion Monte Carlo
Stephen J. Cox, Michael D. Towler, Dario Alfè +1
High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion domina…
Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters
M. J. Gillan, F. R. Manby, M. D. Towler +1
We present a detailed study of the energetics of water clusters (HO) with , comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) w…
Timescales for dynamical relaxation to the Born rule
M. D. Towler, N. J. Russell, A. Valentini
We illustrate through explicit numerical calculations how the Born-rule probability densities of non-relativistic quantum mechanics emerge naturally from the particle dynamics of d…
Continuum variational and diffusion quantum Monte Carlo calculations
R. J. Needs, M. D. Towler, N. D. Drummond +1
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave function…