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

Tomoya Ono·Kikuji Hirose
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Abstract

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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Tomoya Ono, Kikuji Hirose. 1999-06-10. Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations. https://doi.org/10.1103/physrevlett.82.5016

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