Ab initio linear scaling response theory: Electric polarizability by perturbed projection

Details Ab initio linear scaling response theory: Electric polarizability by perturbed projection Ab initio linear scaling response theory: Electric polarizability by perturbed projection

2003-12-24

arxiv.org/abs/cond-mat/0312634v2

Physics

Condensed Matter

Materials Science

4.25 pages in PRL format, 2 figures

Scientific paper

10.1103/PhysRevLett.92.193002

A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric polarizability. The method is based on density matrix perturbation theory [Niklasson and Challacombe, cond-mat/0311591], obtaining response functions directly via a perturbative approach to spectral projection. The accuracy and efficiency of the linear scaling method is demonstrated for a series of three-dimensional water clusters at the RHF/6-31G** level of theory. Locality of the response under a global electric field perturbation is numerically demonstrated by approximate exponential decay of derivative density matrix elements.

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