期刊
JOURNAL OF CHEMICAL PHYSICS
卷 133, 期 17, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3503657
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资金
- National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1054286] Funding Source: National Science Foundation
Density cumulant functional theory [W. Kutzelnigg, J. Chem. Phys. 125, 171101 (2006)] is implemented for the first time. Benchmark results are provided for atoms and diatomic molecules, demonstrating the performance of DCFT-06 for both nonbonded and bonded interactions. The results show that DCFT-06 appears to perform similarly to coupled cluster theory with single and double excitations (CCSD) in describing dispersion. For covalently bound systems, the physical properties predicted by DCFT-06 appear to be at least of CCSD quality around equilibrium geometries. The computational scaling of both DCFT-06 and CCSD is O(N-6), but the former has reduced nonlinearities among the variables and a Hermitian energy functional, making it an attractive alternative. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3503657]
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