Truncated spherical-wave basis set for first-principles pseudopotential calculations
نویسنده
چکیده
Analytic results for twoand 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 localisation within spherical regions. PACS numbers: 71.15.Ap Submitted to: J. Phys. A: Math. Theor. Truncated spherical-wave basis set for first-principles pseudopotential calculations 2
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