most citedGeneralized Pauli conditions on the spectra of one-electron reduced density matrices of atoms and molecules

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physics.chem-ph2026

Quantum Boltzmann Equation Self-Consistent-Field for the Entropic Regularization of Mean-Field Singularities

Romit Chakraborty

We present a Quantum Boltzmann Equation self-consistent-field (QBE-SCF) formulation for molecular electronic structure in which the one-electron reduced density matrix is propagate…

physics.chem-ph2014★ 58 cited

Generalized Pauli conditions on the spectra of one-electron reduced density matrices of atoms and molecules

Romit Chakraborty, David A. Mazziotti

The Pauli exclusion principle requires the spectrum of the occupation numbers of the one-electron reduced density matrix (1-RDM) to be bounded by one and zero. However, for a 1-RDM…