publication . Master thesis . 2009

Dispersion forces in a four-component density functional theory framework

Pilemalm, Robert;
Open Access English
  • Published: 01 Jan 2009
  • Publisher: Linköpings universitet, Institutionen för fysik, kemi och biologi
  • Country: Sweden
Abstract
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.
Subjects
arXiv: Physics::Atomic and Molecular ClustersPhysics::Atomic Physics
free text keywords: Dispersion force, polarizability, four-component density functional theory, noble gases, Computational physics, Beräkningsfysik
Related Organizations

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