A Proposal for a Modified Moller-Plesset Perturbation Theory
Alejandro Cabo, Francisco Claro, Eduardo Menendez-Proupin
TL;DR
This paper introduces a modified Moller-Plesset perturbation theory that improves correlation energy calculations, especially for loosely bound particles, and is validated on an exactly solvable fermion model.
Contribution
It proposes a new variant of Moller-Plesset perturbation theory that enhances accuracy for correlation energy estimation in quantum chemistry.
Findings
Third-order terms improve results
More accurate for loosely bound particles
Potential usefulness for chemical bonding studies
Abstract
A modified version of the Moller-Plesset approach for obtaining the correlation energy associated to a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using up to third order terms improved results are obtained, even more accurate in the limit of loosely bound particles. This result suggests the possible convenience of the scheme for the study of chemical bound problems.
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