In this thesis we present several advancements in the field of non-local Density Functional Theory (DFT). After a short theoretical introduction, both on DFT and some of its extensions, we introduce the non-local functional formalism as proposed by Dion et al. [PRL 92, 246401 (2004)] discussing the most important implementations. Then three main contributions are presented, starting from the stress derivation, with an application on aminoacid crystal; a new non-local functional formulation, the rVV10, derived from the original Vydrov and Van Voorhis implementation [JCP 133, 244103 (2010)], and in conclusion the extension of Density Functional Perturbation Theory for non-local functional is introduced, showing the results obtained on graphite. In the appendix we also present for the first time Moka (MOdeling pacKage for Atomistic simulations) an open-source modeling GUI for atomistic simulations.
Non-local correlation in Density Functional Theory / Sabatini, Riccardo. - (2012 Dec 21).
|Titolo:||Non-local correlation in Density Functional Theory|
|Data di pubblicazione:||21-dic-2012|
|Appare nelle tipologie:||8.1 PhD thesis|