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arXiv · 1802.05265

New approach for multiconfigurational Exchange-Correlation Functional

Sergey Gusarov·Yurii Dmitriev
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Abstract

New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory based on a multiconfigurational CASSCF reference function with exact exchange (CASDFT) was introduced. It was shown by one of the authors (Dr. Gusarov) that such a theory could be formulated by introducing a special form of exchange-correlation potential. To take into account an active space and to avoid double counting of correlation energy the dependence from on-top pair density as a new variable was introduced. Unfortunately, this requires a deep review and reparametrization of existing functional expressions which lead to additional computational difficulties. The presented approach does not require introducing additional variables (like on-top pair density, and based on Extended Koopmans' theorem (EKT) approximation for multiconfigurational wave function within CASSCF method.

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Sergey Gusarov, Yurii Dmitriev. 2018-02-14. New approach for multiconfigurational Exchange-Correlation Functional. https://arxiv.org/abs/1802.05265

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