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EnglishIn 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).
| Autori: | ||
| Autori: | Sabatini, Riccardo | |
| Titolo: | Non-local correlation in Density Functional Theory | |
| Relatore/i interni: | ||
| Data di pubblicazione: | 21-dic-2012 | |
| Appare nelle tipologie: | 8.1 PhD thesis |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| 1963_6364_main.pdf | Tesi | Non specificato | Open Access Visualizza/Apri |
