An alternating orbital sorting scheme enables warm starts in DoNOF calculations, and a two-step (perfect pairing to full subspace) strategy reduces computational cost while maintaining accuracy.
Levy, Universal variational functionals of electron densities, first- order density matrices, and natural spin-orbitals and solu tion of the v-representability problem, Proc
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Enhancing the Computational Efficiency of the DoNOF Program through a New Orbital Sorting Scheme
An alternating orbital sorting scheme enables warm starts in DoNOF calculations, and a two-step (perfect pairing to full subspace) strategy reduces computational cost while maintaining accuracy.