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

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

2006-02-28

arxiv.org/abs/math/0602652v1

Mathematics

Numerical Analysis

6 pages, 2 figures

Scientific paper

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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