301 citations · 1.5k across the 24 of their papers we have counts for
3 papers · 1 filter
Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids -- A Case Study In Diamond
Anouar Benali, Kevin Gasperich, Kenneth D. Jordan +9
While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for \textit{ab initio} electronic structure calculations, in practice the fermionic sign problem necess…
A New Generation of Effective Core Potentials for Correlated Calculations
M. Chandler Bennett, Cody A. Melton, Abdulgani Annaberdiyev +3
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by rec…
Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium
Luke Shulenburger, Thomas R. Mattsson, M. P. Desjarlais
Motivated by the disagreement between recent diffusion Monte Carlo calculations and experiments on the phase transition pressure between the ambient and beta-Sn phases of silicon,…