A Variational Framework for Spectral Discretization of the Density Matrix in Kohn-Sham Density Functional Theory
Kohn-Sham density functional theory (KSDFT) is currently the main work-horse of quantum mechanical calculations in physics, chemistry, and materials science. From a mechanical engineering perspective, we are interested in studying the role of defects in the mechanical properties in materials. In...
Internet
https://thesis.library.caltech.edu/8819/3/PhD_Thesis.pdfWang, Xin C. (2015) A Variational Framework for Spectral Discretization of the Density Matrix in Kohn-Sham Density Functional Theory. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z99021QK. https://resolver.caltech.edu/CaltechTHESIS:04132015-160812309 <https://resolver.caltech.edu/CaltechTHESIS:04132015-160812309>