Linear complex polarization propagator in a four-component Kohn-Sham framework
2010 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, no 6, 064105Article in journal (Refereed) Published
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 C6 coefficients of Rb2 and Cs2 are equal to 14.0× 103 and 21.9× 103 a.u., respectively.
Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2010. Vol. 133, no 6, 064105
Best estimates, Complex polarization propagator, Dispersion interaction, Electric dipole, Equation solvers, Kohn-Sham framework, Linear response, Noncollinear, Random phase approximations, Relaxation channels, Stability and robustness, Approximation algorithms, Cesium, Oligomers, Polarization, Rubidium, X ray spectroscopy, Density functional theory
IdentifiersURN: urn:nbn:se:kth:diva-198754DOI: 10.1063/1.3461163ISI: 000280941800008PubMedID: 20707559ScopusID: 2-s2.0-77955767398OAI: oai:DiVA.org:kth-198754DiVA: diva2:1059060
QC 201612222016-12-222016-12-212016-12-22Bibliographically approved