Koopmans-Compliant Spectral Functionals for Extended Systems
Koopmans-compliant functionals have been shown to provide accurate spectral properties for molecular systems; this accuracy is driven by the generalized linearization condition imposed on each charged excitation, i.e., on changing the occupation of any orbital in the system, while accounting for scr...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2018-05-01
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| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.8.021051 |