Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations

Details Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations

1999-04-08

arxiv.org/abs/cond-mat/9904111v2

Phys. Rev. Lett 82, 5016 (1999)

Physics

Condensed Matter

4 pages, 5 figures

Scientific paper

10.1103/PhysRevLett.82.5016

We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double-grid with a high density of grid points in the vicinity of nuclei. This technique promises to greatly reduce the overhead for performing the integrals that involves non-local parts of pseudopotentials, with keeping a high degree of accuracy. Our procedure gives rise to no Pulay forces, unlike other real-space methods using adaptive coordinates. Moreover, we demonstrate the potential power of the method by calculating several properties of atoms and molecules.

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