期刊
REVIEWS OF MODERN PHYSICS
卷 80, 期 1, 页码 3-60出版社
AMER PHYSICAL SOC
DOI: 10.1103/RevModPhys.80.3
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This review provides a perspective on the use of orbital-dependent functionals, which is currently considered one of the most promising avenues in modern density-functional theory. The focus here is on four major themes: the motivation for orbital-dependent functionals in terms of limitations of semilocal functionals; the optimized effective potential as a rigorous approach to incorporating orbital-dependent functionals within the Kohn-Sham framework; the rationale behind and advantages and limitations of four popular classes of orbital-dependent functionals; and the use of orbital-dependent functionals for predicting excited-state properties. For each of these issues, both formal and practical aspects are assessed.
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