期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 12, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4869581
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资金
- NSF [DMR-1305135]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1305135] Funding Source: National Science Foundation
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self interaction correction (SIC). We propose a size-extensive construction of SIC orbitals which, unlike earlier constructions, makes SIC computationally efficient, and a true spin-density functional. The SIC orbitals are constructed from a unitary transformation that is explicitly dependent on the non-interacting one-particle density matrix. When this SIC is applied to the local spin-density approximation, improvements are found for the atomization energies of molecules. (C) 2014 AIP Publishing LLC.
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