{"id":104182,"date":"2010-08-10T00:00:00","date_gmt":"2010-08-10T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/linear-and-non-linear-response-phenomena-of-molecular-systems-within-time-dependent-density-functional-theory\/"},"modified":"2010-08-10T00:00:00","modified_gmt":"2010-08-10T00:00:00","slug":"linear-and-non-linear-response-phenomena-of-molecular-systems-within-time-dependent-density-functional-theory","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/espectroscopia-electronica\/linear-and-non-linear-response-phenomena-of-molecular-systems-within-time-dependent-density-functional-theory\/","title":{"rendered":"Linear and non-linear response phenomena of molecular systems within time-dependent density functional theory"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Xavier Iago Andrade Valencia <\/strong><\/h2>\n<p>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.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Linear and non-linear response phenomena of molecular systems within time-dependent density functional theory<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Linear and non-linear response phenomena of molecular systems within time-dependent density functional theory <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Xavier Iago Andrade Valencia <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Pa\u00eds vasco\/euskal herriko unibertsitatea<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 08\/10\/2010<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Silvana Botti<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: enrique Zuazua iriondo <\/li>\n<li>esa R\u00ed\u00a4s\u00ed\u00a4nen (vocal)<\/li>\n<li>kazuhiro Yabana (vocal)<\/li>\n<li>Fernando Martin garcia (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Xavier Iago Andrade Valencia In this thesis we develop, implement and apply the formalism of time-dependent density 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