Abstract
Density functional theory is an alternative quantum mechanical theory that offers simple ways of performing calculations of the electronic properties of matter. Many different methods derive from density functional theory. The most appealing for its simplicity and rigor is the theory of Kohn and Sham. In this thesis I propose new methods in density-functional theory that are helpful to address some important problems in the application of the local-density approximation within Kohn-Sham DFT to the analysis of ground-states and dynamical properties of electronic systems.
Degree Type
Dissertation
Degree Name
Doctor of Philosophy (PhD)
Department
Chemistry
Committee Chair
Adam Wasserman
Date of Award
Fall 2014
Recommended Citation
Mosquera-Tabares, Martin A., "Theory of density functionals" (2014). Open Access Dissertations. 336.
https://docs.lib.purdue.edu/open_access_dissertations/336
First Advisor
Adam Wasserman
Committee Member 1
Suzzane C. Bart
Committee Member 2
Sabre Kais
Committee Member 3
Garth J. Simpson