407 citations · 1.5k across the 18 of their papers we have counts for
6 papers · 1 filter
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…
Compression algorithm for multi-determinant wave functions
Gihan L. Weerasinghe, Pablo Lopez Rios, Richard J. Needs
A compression algorithm is introduced for multi-determinant wave functions which can greatly reduce the number of determinants that need to be evaluated in quantum Monte Carlo calc…
Framework for constructing generic Jastrow correlation factors
Pablo Lopez Rios, Priyanka Seth, Neil D Drummond +1
We have developed a flexible framework for constructing Jastrow factors which allows for the introduction of terms involving arbitrary numbers of particles. The use of various thre…
Quantum Monte Carlo study of the first-row atoms and ions
P. Seth, P. López Ríos, R. J. Needs
Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly-positively-charged ions are reported. Multi-determinant-Jastrow-backflow trial wave functions are use…
Strategies for improving the efficiency of quantum Monte Carlo calculations
R. M. Lee, G. J. Conduit, N. Nemec +2
We describe a number of strategies for minimizing and calculating accurately the statistical uncertainty in quantum Monte Carlo calculations. We investigate the impact of the sampl…
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…