Static correlated functionals for reduced density matrix functional theory

Abstract

Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities stemming from the generalized Pauli principle, the many-body wave-function can be written explicitly in terms of the natural occupation numbers and natural orbitals. This leads to an expression for the two-particle density matrix and therefore for the correlation energy functional. This functional was then tested for a three-electron Hubbard model where it showed excellent performance both in the weak and strong correlation regimes.

arXiv comment9 pages, 5 figures

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• On the time evolution of fermionic occupation numbers
• Implications of pinned occupation numbers for natural orbital expansions. I: Generalizing the concept of active spaces
• Natural orbital functional for spin-polarized periodic systems
• A toolbox of spin-adapted generalized Pauli constraints
• Refining ensemble $N$-representability of one-body density matrices from partial information
• Generalized Pauli constraints in large systems: the Pauli principle dominates