Perturbation-adapted perturbation theory

Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2022. Perturbation-adapted perturbation theory. The Journal of Chemical Physics 156 , 011101. 10.1063/5.0079853

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Abstract

A new general approach is introduced for defining an optimum zero-order Hamiltonian for Rayleigh–Schrödinger perturbation theory. Instead of taking the operator directly from a model problem, it is constructed to be a best fit to the exact Hamiltonian within any desired functional form. When applied to many-body perturbation theory for electrons, strongly improved convergence is observed in cases where the conventional Fock Hamiltonian leads to divergence or slow convergence.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Schools > Chemistry Professional Services > Advanced Research Computing @ Cardiff (ARCCA)
Publisher:	American Institute of Physics
ISSN:	0021-9606
Date of First Compliant Deposit:	18 January 2022
Date of Acceptance:	6 December 2021
Last Modified:	17 Nov 2024 11:00
URI:	https://orca.cardiff.ac.uk/id/eprint/146755

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