Global elucidation of broken symmetry solutions to the independent particle model through a Lie algebraic approach.

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ID: 72148
2018
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Abstract
Broken symmetry solutions-solutions to the independent particle model that do not obey all symmetries required by the Hamiltonian-have attracted significant interest for capturing multireference properties with mean-field scaling. However, identification and optimization of broken-symmetry solutions is difficult owing to the non-linear nature of the self-consistent field (SCF) equations, particularly for solutions belonging to low-symmetry subgroups and where multiple broken symmetry solutions are sought. Linearization of SCF solution space results in the Lie algebra, which this work utilizes as a framework for elucidation of the set of solutions that exist at the desired symmetry. To demonstrate that searches constructed in the Lie algebra yield the set of broken symmetry solutions, a grid-based search of real-restricted, real-unrestricted, complex-restricted, paired-unrestricted, and real-general solutions of the (nearly ) H molecule is performed.
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thompson2018globalthe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Thompson, Lee M;
Journal The Journal of Chemical Physics
Year 2018
DOI
10.1063/1.5049827
URL
Keywords
laccase phanerochaete chrysosporium response surface methodology optimal control problem hamiltonian system lie algebra

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