Tesis doctoral de Xavier Iago Andrade Valencia
In this thesis we develop, implement and apply the formalism of time-dependent density functional theory (tddft) to the description of non-linear electronic and ionic phenomena of complex structures. This is framed in the general context of having an efficient formalism able to describe both the electronic and magnetic dynamical response properties of nanoscopic systems beyond the linear regime, including time-resolved spectroscopies. As we are focusing on the modelling of realistic systems, emphasis is placed on developing formalisms that are suitable for efficient numerical implementation. Two novel basic formulations are considered in this work: propagation in real-time of the tddft equations for arbitrary external perturbation and the frequency-dependent sternheimer equation for linear and non-linear dynamical susceptibilities. this thesis has a major component in algorithm development and code implementation to reach the goal of handling, from first principles, the non-equilibrium properties of systems with a large number of active particles, electrons and/or ions. This numerical implementation phase of the work is also discussed in detail, including the aspects required for efficient simulations: the discretization of the problem based on a real-space grid, the algorithms used to solve the different equations and the optimization and parallelization of the code. finally, some examples of applications are shown, where the methods are used to calculate different properties of physical systems of interest, including small molecules and nano-clusters, highlighting the impact of the present work for future applications in nano and bio-sciences.
Datos académicos de la tesis doctoral «Linear and non-linear response phenomena of molecular systems within time-dependent density functional theory«
- Título de la tesis: Linear and non-linear response phenomena of molecular systems within time-dependent density functional theory
- Autor: Xavier Iago Andrade Valencia
- Universidad: País vasco/euskal herriko unibertsitatea
- Fecha de lectura de la tesis: 08/10/2010
Dirección y tribunal
- Director de la tesis
- Silvana Botti
- Tribunal
- Presidente del tribunal: enrique Zuazua iriondo
- esa Rí¤sí¤nen (vocal)
- kazuhiro Yabana (vocal)
- Fernando Martin garcia (vocal)