44 citations · 243 across the 11 of their papers we have counts for
11 papers
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…
Rigorous screened interactions for realistic correlated electron systems
Charles J. C. Scott, George H. Booth
We derive a widely-applicable first principles approach for determining two-body, static effective interactions for low-energy Hamiltonians with quantitative accuracy. The algebrai…
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…
Full configuration interaction quantum Monte Carlo for coupled electron--boson systems and infinite spaces
Robert J. Anderson, Charles C. J. Scott, George H. Booth
We extend the scope of full configuration interaction quantum Monte Carlo (FCIQMC) to be applied to coupled fermion-boson hamiltonians, alleviating the a priori truncation in boson…
Extending Density Matrix Embedding: A Static Two-Particle Theory
Charles J. C. Scott, George H. Booth
We introduce Extended Density Matrix Embedding Theory (EDMET), a static quantum embedding theory explicitly self-consistent with respect to local two-body physics. This overcomes 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…
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
James S. Spencer, Nick S. Blunt, Seonghoon Choi +15
Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over…
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…