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Dispersion forces in a four-component density functional theory framework

The main purpose of this thesis is to implement the Gauss--Legendre quadrature for the dispersion coefficient. This has been done and can be now be made with different number of points. The calculations with this implementation has shown that the relativistic impact on helium, neon, argon and krypton is largest for krypton, that has the highest charge of its nucleus. It was also seen that the polarizability of neon as a function of the imaginary angular frequency decreases monotonically from a static value.

Identiferoai:union.ndltd.org:UPSALLA1/oai:DiVA.org:liu-18487
Date January 2009
CreatorsPilemalm, Robert
PublisherLinköpings universitet, Institutionen för fysik, kemi och biologi
Source SetsDiVA Archive at Upsalla University
LanguageEnglish
Detected LanguageEnglish
TypeStudent thesis, info:eu-repo/semantics/masterThesis, text
Formatapplication/pdf
Rightsinfo:eu-repo/semantics/openAccess

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