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>