期刊
PHYSICAL REVIEW LETTERS
卷 119, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.119.033003
关键词
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资金
- Science Challenge Project [TZ2016003]
- NSF [DMR-1408904]
- University of California President's Postdoctoral Fellowship
- U.S. Department of Energy (DOE) by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- DOE [DE-FG02-08ER46496]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1408904] Funding Source: National Science Foundation
A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. This alternative scheme avoids either the need to calculate many unoccupied levels as in time-dependent density functional theory (TDDFT) or the need for many self-consistent ensemble calculations. The symmetry-eigenstate Hartree-exchange (SEHX) approximation yields results comparable to standard TDDFT for atoms. With this formalism, SEHX yields approximate double excitations, which are missed by adiabatic TDDFT.
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