期刊
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
卷 43, 期 46, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1751-8113/43/46/465205
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资金
- Royal Society
Analytic results for two- and three-centre integrals are derived for the truncated spherical-wave basis set designed for first-principles pseudopotential calculations within density-functional theory. These allow the overlap, kinetic energy and non-local pseudopotential matrix elements to be calculated efficiently and accurately. In particular, the scaling of the computational effort with maximum angular momentum component is dramatically improved and the projection method takes full account of the discontinuities in the basis functions arising from their localization within spherical regions.
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