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physics.chem-ph2016★ 17 cited
A well-scaling natural orbital theory
Ralph Gebauer, Morrel H. Cohen, Roberto Car
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their join…
physics.chem-ph2013
A favorably-scaling natural-orbital functional theory based on higher-order occupation probabilities
Ralph Gebauer, Morrel H. Cohen, Roberto Car
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body…