Abstract
Gould and Pittalis [Phys. Rev. Lett. 123, 016401 (2019) recently revealed a density-driven (DD) correlation energy that is specific to many-electron ensembles and must be accounted for by approximations. We derive in this Letter a general and simpler expression in terms of the ensemble weights, the ensemble Kohn-Sham (KS) orbitals, and their linear response to variations in the ensemble weights. As no additional state-driven KS systems are needed, its evaluation is greatly simplified. We confirm the importance of DD effects and introduce a direct and promising route to approximations.
- Received 28 January 2020
- Accepted 1 June 2020
DOI:https://doi.org/10.1103/PhysRevLett.124.243001
© 2020 American Physical Society
Physics Subject Headings (PhySH)
Atomic, Molecular & Optical