phd research 1 July 2015

PhD Thesis Completed!

A bit about my PhD research activities.

My PhD Thesis is titled Reduced Density Matrix Inspired Approaches to Electronic Structure Theory is available at figshare but you can have a glimpse below.

The work presented in the thesis was done in the Section of Theoretical Chemistry at the VU University in Amsterdam and Center for Superfunctional Materials at Pohang University of Science and Technology (POSTECH) in Pohang, South Korea.

The thesis was supervised by Prof. E. J. Baerends and Dr O. V. Gritsenko.

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