44 citations · 243 across the 11 of their papers we have counts for
7 papers · 1 filter
Self-consistent GW via conservation of spectral moments
Oliver J. Backhouse, Marcus K. Allen, Charles C. J. Scott +1
We expand on a recently introduced alternate framework for simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation…
A 'moment-conserving' reformulation of GW theory
Charles J. C. Scott, Oliver J. Backhouse, George H. Booth
We show how to construct an effective Hamiltonian whose dimension scales linearly with system size, and whose eigenvalues systematically approximate the excitation energies of GW t…
Theory and Implementation of a Novel Stochastic Approach to Coupled Cluster
Charles J. C. Scott, Roberto Di Remigio, T. Daniel Crawford +1
We present a detailed discussion of our novel diagrammatic coupled cluster Monte Carlo (diagCCMC) [Scott et al. J. Phys. Chem. Lett. 2019, 10, 925]. The diagCCMC algorithm performs…
Diagrammatic Coupled Cluster Monte Carlo
Charles J. C. Scott, Roberto Di Remigio, T. Daniel Crawford +1
We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected terms within the truncated Baker--Campbell--Hausdorff expansion of the similarity…
Preconditioning and perturbative estimators in full configuration interaction quantum Monte Carlo
Nick S. Blunt, Alex J. W. Thom, Charles J. C. Scott
We propose the use of preconditioning in FCIQMC which, in combination with perturbative estimators, greatly increases the efficiency of the algorithm. The use of preconditioning al…
Multireference Stochastic Coupled Cluster
Maria-Andreea Filip, Charles J. C. Scott, Alex J. W. Thom
We describe a modification of the stochastic coupled cluster algorithm that allows the use of multiple reference determinants. By considering the secondary references as excitation…
Stochastic Coupled Cluster Theory: Efficient Sampling of the Coupled Cluster Expansion
Charles J. C. Scott, Alex J. W. Thom
We consider the sampling of the coupled cluster expansion within stochastic coupled cluster theory. Observing the limitations of previous approaches due to the inherently non-linea…