51 citations · 657 across the 43 of their papers we have counts for
7 papers · 1 filter
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…
Making the most of data: Quantum Monte Carlo Post-Analysis Revisited
Tom Ichibha, Kenta Hongo, Ryo Maezono +1
In quantum Monte Carlo (QMC) methods, energy estimators are calculated as the statistical average of the Markov chain sampling of energy estimator along with an associated statisti…
-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…