Reduced Density Matrix Inspired Approaches to Electronic Structure Theory

2015-09-23T12:39:50Z (GMT) by Lukasz Mentel
<p>Ph. D. Thesis done at VU University Amsterdam, 2015.</p> <p>Thesis covers:</p> <p>- Reduced density matrices and their properties</p> <p>- Introduction to the Density Matrix Functional Theory (DMFT) and a survey of exisiting approximations</p> <p>- Basis set superposition effect and the counterpoise correction in intermolecular interactions</p> <p>- The formulation of a density matrix functional for van der Waals interaction of like- and opposite-spin electrons in the helium dimer</p> <p> </p> <p> </p>