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 coefficients of and are equal to and , respectively.
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14 August 2010
Research Article|
August 12 2010
Linear complex polarization propagator in a four-component Kohn–Sham framework
Sebastien Villaume;
Sebastien Villaume
1Department of Physics, Chemistry and Biology,
Linköping University
, SE-581 83 Linköping, Sweden
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Trond Saue;
Trond Saue
2Institut de Chimie de Strasbourg, Laboratoire de Chimie Quantique,
CNRS et Université de Strasbourg
, 4 rue Blaise Pascal, F-67070 Strasbourg, France
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Patrick Norman
Patrick Norman
a)
1Department of Physics, Chemistry and Biology,
Linköping University
, SE-581 83 Linköping, Sweden
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a)
Electronic mail: [email protected].
J. Chem. Phys. 133, 064105 (2010)
Article history
Received:
May 04 2010
Accepted:
June 17 2010
Citation
Sebastien Villaume, Trond Saue, Patrick Norman; Linear complex polarization propagator in a four-component Kohn–Sham framework. J. Chem. Phys. 14 August 2010; 133 (6): 064105. https://doi.org/10.1063/1.3461163
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