407 citations · 2.3k across the 23 of their papers we have counts for
3 papers · 2 filters
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…