no code implementations • 23 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
no code implementations • 22 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
1 code implementation • 28 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
