407 citations · 2.3k across the 23 of their papers we have counts for
5 papers · 1 filter
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…
Scheme for adding electron-nucleus cusps to Gaussian orbitals
A. Ma, M. D. Towler, N. D. Drummond +1
A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with…
Inhomogeneous backflow transformations in quantum Monte Carlo calculations
P. Lopez-Rios, A. Ma, N. D. Drummond +2
An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion…
Jastrow correlation factor for atoms, molecules, and solids
N. D. Drummond, M. D. Towler, R. J. Needs
A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, includin…