51 citations · 657 across the 43 of their papers we have counts for
6 papers · 1 filter
Localised Spin Rotations: A Size-Consistent Approach to Non-Orthogonal Configuration Interaction
Nicholas Lee, Alex J. W. Thom
Current Non-Orthogonal Configuration Interaction (NOCI) methods often use a set of Self-Consistent Field (SCF) states selected based on chemical intuition. However, it may be chall…
On Symmetry and the Reality of Holomorphic Hartree--Fock Wavefunctions
Bang C. Huynh, Alex J. W. Thom
The coalescence and disappearance of Hartree--Fock (HF) solutions as the molecular structure varies have been a common source of criticism for the breakdown of the HF approximation…
A Stochastic Approach to Unitary Coupled Cluster
Maria-Andreea Filip, Alex J. W. Thom
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for u…
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…
Holomorphic Density Functional Theory
Rhiannon A. Zarotiadis, Hugh G. A. Burton, Alex J. W. Thom
Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. H…
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
Hugh G. A. Burton, Alex J. W. Thom
Nonorthogonal multireference methods can predict statically correlated adiabatic energies while providing chemical insight through the combination of diabatic reference states. How…