期刊
CHEMICAL PHYSICS LETTERS
卷 510, 期 1-3, 页码 147-153出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2011.04.101
关键词
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资金
- Deutsche Forschungs gemeinschaft (DFG) through the Center for Functional Nanostructures (CFN) [C3.3]
- CoE Centre for Theoretical and Computational Chemistry [179568/V30]
- Norwegian Research Council [197446/V30]
We report a critical analysis and comparison of a variety of random-phase-approximation (RPA) based approaches to determine the electronic ground-state energy. Interrelations between RPA variants are examined by numerical examples with particular attention paid to the role of spin-flipped excitations and the behaviour of the adiabatic-connection integrands where appropriate. In general, it is found that RPA variants that include Hartree-Fock exchange contributions are unsuitable as generally applicable methods for the determination of correlation energies. Of the remaining methods only the direct RPA and RPA with second-order screened exchange are recommended for general use. (C) 2011 Elsevier B.V. All rights reserved.
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