Search Results for author: Alex J. W. Thom

Found 3 papers, 1 papers with code

Localised Spin Rotations: A Size-Consistent Approach to Non-Orthogonal Configuration Interaction

no code implementations23 Dec 2020 Nicholas Lee, Alex J. W. Thom

In this paper, we propose a method of applying spin rotation on symmetry broken UHF (sb-UHF) states to generate a basis for NOCI.

Chemical Physics

On Symmetry and the Reality of Holomorphic Hartree--Fock Wavefunctions

no code implementations22 Dec 2020 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 to the potential energy surfaces.

Chemical Physics

The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up

1 code implementation28 Nov 2018 James S. Spencer, Nick S. Blunt, Seonghoon Choi, Jiri Etrych, Maria-Andreea Filip, W. M. C. Foulkes, Ruth S. T. Franklin, Will J. Handley, Fionn D. Malone, Verena A. Neufeld, Roberto Di Remigio, Thomas W. Rogers, Charles J. C. Scott, James J. Shepherd, William A. Vigor, Joseph Weston, RuQing Xu, Alex J. W. Thom

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 the last decade.

Computational Physics

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