期刊
JOURNAL OF CHEMICAL PHYSICS
卷 148, 期 12, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5025334
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资金
- Deutsche Forschungsgemeinschaft (DFG) [SFB 749]
- DFG cluster of excellence [EXC114]
- MPI-FKF Stuttgart
The correct description of multi-reference electronic ground states within Kohn-Sham density functional theory (DFT) requires an ensemble-state representation, employing fractionally occupied orbitals. However, the use of fractional orbital occupation leads to non-normalized exact-exchange holes, resulting in large fractional-spin errors for conventional approximative density functionals. In this communication, we present a simple approach to directly include the exact-exchange-hole normalization into DFT. Compared to conventional functionals, our model strongly improves the description for multi-reference systems, while preserving the accuracy in the single-reference case. We analyze the performance of our proposed method at the example of spin-averaged atoms and spin-restricted bond dissociation energy surfaces. Published by AIP Publishing.
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