期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 49, 页码 12530-12542出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp806573k
关键词
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资金
- National Science Foundation [CHE-0807194]
- Department of Energy [DE-FG02-04ER15523]
- Army Research Office [MURI DAAD-19-03-1-0169]
- Welch Foundation [C-0036]
- National Library of Medicine [5T15LM07093]
- U.S. Department of Energy (DOE) [DE-FG02-04ER15523] Funding Source: U.S. Department of Energy (DOE)
Kohn-Sham density functional theory has become a standard method for modeling energetic, spectroscopic, and chemical reactivity properties of large molecules and solids. Density functional theory provides a rigorous theoretical framework for modeling the many-body exchange-correlation effects that dominate the computational cost of traditional wave function approaches. The advent of hybrid exchange-correlation functionals which incorporate a fraction of nonlocal exact exchange has solidified the prominence of density functional theory within computational chemistry. Hybrids provide accurate treatments of properties such as thermochemistry and molecular geometry. But they also exhibit some rather spectacular failures, and often contain multiple empirical parameters. This article reviews our work on developing novel exchange-correlation functionals that build upon the successes of global hybrids. We focus on more flexible functional forms, including local and range-separated hybrid functionals, constructed to obey known exact constraints and (ideally) to incorporate a minimum of empirical parametrization. The article places our work within the context of some other new approximate density functionals and discusses prospects for future work.
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