期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 109, 期 13, 页码 2953-2959出版社
WILEY
DOI: 10.1002/qua.22176
关键词
many-body perturbation theory; polymers; periodic boundary conditions; Brillouin-zone integrations; quasi-particle energy bands
类别
资金
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-FG02-04ER15621]
- Donors of the American Chemical Society Petroleum Research Fund [48440-AC6]
The validity and accuracy of various ways of drastically reducing the number of k-points in the Brillouin zone integrations Occurring in second-order many-body perturbation calculations of one-dimensional solids has been investigated. The most promising approximation can recover correlation energies of polyethylene and polyacetylene within 1% of converged values at less than a tenth of usual computational cost. The quasi-particle energy bands have also been reproduced quantitatively with the same approximation. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2953-2959, 2009
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