This thesis is organized as follows. In Chapter 1 we will illustrate the basic concepts of DFT and TDDFT; the most common computational approaches will be also considered. In Chapter 2 our new formalism will be introduced together with the numerical algorithm and a first application to benzene. In chapter 3 we will illustrate a technique for extrapolating the Lanczos coefficients and to accelerate the convergence of the method. The resulting methodology will be applied to more challenging problems, such as fullerene and chlorophyll spectra. In Chapter 4 the method will be applied to the study of dye-sensitized solar cells. In appendix A and B we will give the technical details of our specific implementation in the plane-wave pseudopotential framework.

Time-Dependent Density Functional Perturbation Theory: new algorithms with applications to molecular spectra / Rocca, Dario. - (2007 Oct 26).

Time-Dependent Density Functional Perturbation Theory: new algorithms with applications to molecular spectra

Rocca, Dario
2007-10-26

Abstract

This thesis is organized as follows. In Chapter 1 we will illustrate the basic concepts of DFT and TDDFT; the most common computational approaches will be also considered. In Chapter 2 our new formalism will be introduced together with the numerical algorithm and a first application to benzene. In chapter 3 we will illustrate a technique for extrapolating the Lanczos coefficients and to accelerate the convergence of the method. The resulting methodology will be applied to more challenging problems, such as fullerene and chlorophyll spectra. In Chapter 4 the method will be applied to the study of dye-sensitized solar cells. In appendix A and B we will give the technical details of our specific implementation in the plane-wave pseudopotential framework.
Baroni, Stefano
Gebauer, Ralph
Rocca, Dario
File in questo prodotto:
File Dimensione Formato  
1963_2510_Dario_Rocca_PhD_Thesis.pdf

accesso aperto

Tipologia: Tesi
Licenza: Non specificato
Dimensione 4.79 MB
Formato Adobe PDF
4.79 MB Adobe PDF Visualizza/Apri

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11767/3936
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact