Numerical atomic orbitals for linear-scaling calculations

Article

关键词: DENSITY-FUNCTIONAL CALCULATIONS;    ELECTRONIC-STRUCTURE CALCULATIONS;    TOTAL-ENERGY CALCULATIONS;    PLANE-WAVE CALCULATIONS;    AB-INITIO CALCULATIONS;    FAST MULTIPOLE METHOD;    MOLECULAR-DYNAMICS;    TIGHT-BINDING;    BASIS-SETS;    GAUSSIAN-ORBITALS;   

DOI  :  10.1103/PhysRevB.64.235111

来源: SCIE

【 摘 要 】

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as needed for linear-scaling calculations, several schemes have been tried. The best performance is obtained for the basis sets generated according to a new scheme presented here, a flexibilization of previous proposals. Strict localization is maintained while ensuring the continuity of the basis-function derivative at the cutoff radius. The basis sets are tested versus converged plane-wave calculations on a significant, variety of systems, including covalent, ionic, and metallic. Satisfactory convergence is obtained for reasonably small basis sizes, with a clear improvement over previous schemes. The transferability of the obtained basis sets is tested in several cases and it is found to be satisfactory as well.

【 授权许可】

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