Reduced Density Matrix Inspired Approaches to Electronic Structure Theory

2015-09-23T12:39:50Z (GMT) by Lukasz Mentel

Ph. D. Thesis done at VU University Amsterdam, 2015.

Thesis covers:

- Reduced density matrices and their properties

- Introduction to the Density Matrix Functional Theory (DMFT) and a survey of exisiting approximations

- Basis set superposition effect and the counterpoise correction in intermolecular interactions

- The formulation of a density matrix functional for van der Waals interaction of like- and opposite-spin electrons in the helium dimer