130 citations · 258 across the 3 of their papers we have counts for
3 papers
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
Kai Guther, Robert J. Anderson, Nick S. Blunt +22
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonia…
Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo
Robert E. Thomas, Daniel Opalka, Catherine Overy +3
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second,…
Unbiased Reduced Density Matrices and Electronic Properties from Full Configuration Interaction Quantum Monte Carlo
Catherine Overy, George H. Booth, N. S. Blunt +3
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in o…