10.6084/m9.figshare.1494690.v4 Lukasz Mentel Lukasz Mentel Reduced Density Matrix Inspired Approaches to Electronic Structure Theory figshare 2015 density matrix density matrix functional theory Basis sets quantum chemistry Intermolecular interactions basis set superposition error electron correlation Computational Chemistry 2015-09-23 12:39:50 Thesis https://figshare.com/articles/thesis/Reduced_Density_Matrix_Inspired_Approaches_to_Electronic_Structure_Theory/1494690 <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>