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A numerical method for calculating the Green's function arising from electronic structure theory

T. Sogabe·T. Hoshi·S. -L. Zhang·T. Fujiwara
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Abstract

We developed a fast numerical methodfor complex symmetric shifted linear systems, which is motivated by the quantum-mechanical (electronic-structure) theory in nanoscale materials. The method is named shifted Conjugate Orthogonal Conjugate Gradient (shifted COCG) method. The formulation is given and several numerical aspects are discussed.

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T. Sogabe, T. Hoshi, S. -L. Zhang, T. Fujiwara. 2006-02-28. A numerical method for calculating the Green's function arising from electronic structure theory. https://arxiv.org/abs/math/0602652

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