期刊
PHYSICAL REVIEW B
卷 98, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.98.035140
关键词
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资金
- DOE [DE-FG02-05ER46213]
- Research Corporation for Science Advancement Cottrell Scholar SEED Award
- U.S. Department of Energy (DOE) [DE-FG02-05ER46213] Funding Source: U.S. Department of Energy (DOE)
A class of orbital-dependent exchange-correlation potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential formalism for the exact exchange potential-generalized to the noncollinear case-correlation effects are added via a self-consistent procedure inspired by the Singwi-Tosi-Land-Sjolander method. The orbital-dependent exchange-correlation potentials are applied to the Hubbard dimer in uniform and noncollinear magnetic fields and compared to exact diagonalization and to the Bethe-ansatz local spin-density approximation. The Singwi-Tosi-Land-Sjolander method gives the overall best performance for total energies, densities, andmagnetizations, particularly in the weakly to moderately correlated regime.
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