Linear complex polarization propagator in a four-component Kohn-Sham framework. - Archive ouverte HAL
Journal Articles The Journal of Chemical Physics Year : 2010

Linear complex polarization propagator in a four-component Kohn-Sham framework.

Abstract

An algorithm for the solution of the linear response equation in the random phase approximation is presented. All entities including frequency arguments, matrices, and vectors, are assumed to be complex, and it represents the core equation solver needed in complex polarization propagator approaches where nonstimulated relaxation channels are taken into account. Stability and robustness of the algorithm are demonstrated in applications regarding visible, ultraviolet, and x-ray spectroscopies. An implementation of the algorithm at the level of four-component relativistic, noncollinear, density functional theory for imaginary (but not complex) frequency arguments has been achieved and is used to determine the electric dipole dispersion interaction coefficients for the rubidium and cesium dimers. Our best estimates for the C(6) coefficients of Rb(2) and Cs(2) are equal to 14.0x10(3) and 21.9x10(3) a.u., respectively.
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Dates and versions

hal-00760979 , version 1 (21-01-2020)

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Sebastien Villaume, Trond Saue, Patrick Norman. Linear complex polarization propagator in a four-component Kohn-Sham framework.. The Journal of Chemical Physics, 2010, 133 (6), pp.064105. ⟨10.1063/1.3461163⟩. ⟨hal-00760979⟩
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