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Influence of the Exchange and Correlation Functional in the Ionization Potentials of Atoms

Authors: Tiago Cerqueira

Supervisors: Fernando Nogueira

MSc thesis, University of Coimbra (2012)

Abstract: In this work we study the influence of the exchange and correlation functional on the ionization potentials of atoms, in the framework of Density Functional Theory. Here, we will present the results for 42 atoms of the periodic table, and for a total of almost 1000 different combinations of exchange and correlation functionals. A comparison between different levels of theory and a list of the combinations with smallest errors is given. We also present some results for 2 special exchange functionals with the correct asymptotic limit.