期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4812689
关键词
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资金
- U.S. Department of Energy (DOE) [DE-AC02-05CH11231]
- NSF [CHE-1048789]
- Direct For Mathematical & Physical Scien [1048789] Funding Source: National Science Foundation
- Division Of Chemistry [1048789] Funding Source: National Science Foundation
This paper advocates development of a new class of double-hybrid (DH) density functionals where the energy is fully orbital optimized (OO) in presence of all correlation, rather than using a final non-iterative second order perturbative correction. The resulting OO-DH functionals resolve a number of artifacts associated with conventional DH functionals, such as first derivative discontinuities. To illustrate the possibilities, two non-empirical OO-DH functionals are obtained from existing DH functionals based on PBE: OO-PBE0-DH and OO-PBE0-2. Both functionals share the same functional form, with parameters determined on the basis of different physical considerations. The new functionals are tested on a variety of bonded, non-bonded and symmetry-breaking problems. (C) 2013 AIP Publishing LLC.
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