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Density-driven correlations in many-electron ensembles: theory and application for excited states
[post]
2019
unpublished
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and offers useful formal and demonstrated practical benefits. The correlation energy functional in the generalized case acquires higher complexity than its ground state counterpart, however. Little is known about its internal structure nor how to effectively
doi:10.26434/chemrxiv.6964874.v4
fatcat:hhar56xnzre3valc7w3pehd4i4