Lagrange function method for energy optimization directly in the space of natural orbitals

Yu Wang, Jian Wang, Hans Lischka

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

We propose a Lagrange method to obtain the electronic energy directly in the space of natural orbitals. The Lagrange function contains constraints to force the off-diagonal elements of the one-particle density matrix to zero, so the molecular orbitals converge to the natural orbitals simultaneously while the energy minimizes. The recently discovered “generalized Pauli conditions” for the occupation numbers are invoked to generate an initial approximation. As a demonstration of this approach, we study the system of three electrons in six orbitals which has become a paradigm for investigating multi-particle entanglement.

Original languageEnglish
Article numbere25376
JournalInternational Journal of Quantum Chemistry
Volume117
Issue number13
DOIs
StatePublished - Jun 5 2017

Keywords

  • MCSCF
  • generalized Pauli conditions
  • natural orbitals
  • reduced density matrix functional theory

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