University of Cagliari
Many Body Perturbation Theory (MBPT) and Time Dependent Density Functional Theory (TD-DFT): Theory and Tools for Electronic-Optical Properties Calculations in Material Science
16 October 2009
Scuola di Dottorato in “Scienze e Tecnologie Fisiche”
Corso di Dottorato in “Fisica della Materia”
A partire dal 16 Ottobre 2009, la Dott.sa Letizia Chiodo del Nabo-bio spectroscopy group - Centro Joxe Mari Korta, Donostia-San Sebastian, Spain terra’ un ciclo di lezioni per Scuola di Dottorato in “Scienze e Tecnologie Fisiche” -- Corso di Dottorato in “Fisica della Materia” -- dal titolo:
Many Body Perturbation Theory (MBPT) and Time Dependent Density Functional Theory (TD-DFT): Theory and Tools for Electronic-Optical Properties Calculations in Material Science .
Presentazione del corso -- In this series of lectures, some state-of-the-art ab initio theoretical and computational methods will be presented, which are used for the excited properties study of solid state materials. The methods -based on DFT, TDDFT, and MBPT- are nowadays applied to bulk phases of more and more complex materials, to surfaces (which role is extremely relevant in e.g. catalysis, and processes involving charge injection between heterointerfaces), to nanostructures (which importance is growing in a wide range of technological fields; among them, 1D systems such as nanotubes and nanowires, and 0D atomic- or nano-clusters and large organic molecules).
Lectures will be delivered in two Sessions: "Session 1: Basics" (October 16-26, 2009) and "Session 2: Advanced topics" ( early February, 2010). Lectures will be offered at a post-graduate level (Ph.D. students). However, the first session could be profitable for graduate students (studenti di laurea magistrale) as well. Lectures are anyway open to any interested person.
Argomenti del ciclo di lezioni e agenda
Session 1: BASICS – October 16-26, 2009 – Total: 8 hours
Monday, October 19th – 1hour – Aula G, ore 09.00-10.00 - Dipartimento di Fisica, Cittadella Universitaria
Lecture 1- Density Functional Theory (DFT) - The basis of the DF theory with an overview of computational implementations, their advantages and limits, and some applications, for different ground state or excited state properties, from 3D to 0D systems
Monday, October 19th – 1 hour - Aula G, ore 10.00-11.00 - Dipartimento di Fisica, Cittadella Universitaria
Lecture 2- Excited state properties: electronic and optical spectroscopies - Limits of DFT, and excited state properties description; in particular, relationship between experimental techniques and quantities that can be evaluated ab initio; screening, local field effects, random phase approximation.
Wednesday, October 21st - 2 hours - Aula G, ore 09.00-11.00 - Dipartimento di Fisica, Cittadella Universitaria
Lecture 3- Many Body Perturbation Theory (MBPT) I - The Green functions in solid state physics; Hedin equations; GW approximation: physical meaning; results and examples; GW implementation and calculation; structure of a G0W0 calculation, parameters and convergence problems; introduction to the YAMBO code
Friday, October 23rd - 2 hours - Aula G, ore 09.00-11.00 - Dipartimento di Fisica, Cittadella Universitaria
Lecture 4- Many Body Perturbation Theory (MBPT) II: Bethe-Salpeter equation (BSE) - Effect of the inclusion of the electron-hole interaction on the optical properties description, excitons ; reuslts and examples; implementation and calculation (YAMBO code) of optical spectra, from LDA-RPA to GW-RPA, to BSE, parameters and convergence problems
Monday, October 26th - 2 hours - Aula G, ore 09.00-11.00 - Dipartimento di Fisica, Cittadella Universitaria
Lecture 5- Time Dependent Density Functional Theory - Runge-Gross theorem, exchange-correlation kernel; linear response; Casida and Time Propagation approaches; a real time, real space implementation: OCTOPUS code features, TDDFT calculations, results and examples.
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prof. Luciano Colombo
Department of Physics - University of Cagliari
and SLACS (INFM-CNR)
Cittadella Universitaria
I-09042 Monserrato (Ca), ITALY
Ph. +39 070 675 4871
Fax +39 070 510 171
E-mail: luciano.colombo@dsf.unica.it
Skype ID: l.colombo