Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory
2002 (English)In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 116, no 16, 6914-6923 p.Article in journal (Refereed) Published
A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained with the time-dependent Dirac-Hartree-Fock method. It was found that in many cases, the performance of the ECP method exceeds its rank.
Place, publisher, year, edition, pages
2002. Vol. 116, no 16, 6914-6923 p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-47035DOI: 10.1063/1.1463437OAI: oai:DiVA.org:liu-47035DiVA: diva2:267931