51 citations · 657 across the 43 of their papers we have counts for
6 papers · 2 filters
Accelerating Stochastic Quantum Chemistry
Verena A. Neufeld, Alex J. W. Thom
The convergence of full configuration interaction quantum Monte Carlo (FCIQMC) is accelerated using a quasi-Newton propagation (QN) which can also be applied to coupled cluster Mon…
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes
Bang C. Huynh, Alex J. W. Thom
We use a method based on metadynamics to locate multiple low-energy Unrestricted Hartree--Fock (UHF) self-consistent-field (SCF) solutions of two model octahedral and t…
A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction
Hugh G. A. Burton, Alex J. W. Thom
A balanced description of ground and excited states is essential for the description of many chemical processes. However, few methods can handle cases where static correlation is p…
-Symmetry in Hartree-Fock Theory
Hugh G. A. Burton, Alex J. W. Thom, Pierre-François Loos
-symmetry --- invariance with respect to combined space reflection and time reversal --- provides a weaker condition than (Dirac) Hermitic…
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…