期刊
PHYSICAL REVIEW A
卷 88, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.88.042513
关键词
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资金
- NSF [DMR-0908653]
- DFG [GO 523/14-1]
- German Research Council (DFG)
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0908653] Funding Source: National Science Foundation
Time-dependent density-functional methods are used to compute excitation energies and, via the adiabatic connection fluctuation-dissipation theorem, ground-state correlation energies of atoms, ions, and the H-2 molecule at various bond lengths. Various exchange-correlation potentials v(xc) and exchange-correlation kernels f(xc) are tested. Accurate exchange-correlation potentials are found to be essential for getting accurate energies. Methods employing in the Kohn-Sham self-consistency process the exact local Kohn-Sham exchange potential while neglecting completely the correlation potential lead to better excitation and correlation energies than methods with exchange-correlation potentials within the local density approximation or the generalized gradient approximation. Taking into account the exact exchange-correlation potential and thus the exact Kohn-Sham potential further improves excitation and correlation energies.
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