
Electronic Structure
F3 2020 . 2021  1º semestre
Specification sheet Specific details
^{*)} N.B. if there are students who do not speak Portuguese the language is English.
Learning goals
Upon successfully concluding this curricular unit, the student should:
i) know the main electronic structure calculation methods ii) be able to choose an electronic structure calculation method, identifying and justifying the virtues and flaws of the application of that particular method to the problem at hand iii) be able to put forward a simulation strategy leading to the calculation of a given electronic property of the system under study iv) know computer programs for the calculation of the electronic structure of atoms, molecules, clusters and solids and know how to use them v) be able to interpret the results obtained with the computer programs mentioned in iv) The following competences will also be developed:  Competence in analysis and synthesis;  Competence in problem solving;  Competence in critical reasoning;  Competence in autonomous learning;  Competence in research. Syllabus
Brief review of: HartreeFock method, the electronic structure of atoms, periodic solids, electron bands.
Pseudo potentials. Normconserving pseudopotentials. Core corrections. Transferability and hardness. Ultrasoft pseudopotentials. Projector augmented waves. Determination of electronic structure. Realspace methods. Planewave methods. Localised orbitals: tightbinding and gaussian methods. Green's function methods, augmented plane waves, Korringa?Kohn?Rostoker and muffintin orbitals. Linear methods. Classical force fields and hybrid QMMM methods. Response functions. Density response functions and phonons. Dielectric response functions and optical properties. Electronphonon interaction. Spin response functions and magnons. Applications: bandstructure of crystals, defects, surfaces and interfaces, polymers, metallic clusters, carbon clusters and nanotubes, biological molecules. Prerequisites
Quantum Mechanics, Atomic and Molecular Physics, Condensed Matter Physics, Computational Physics
Generic skills to reach
(by decreasing order of importance)Teaching hours per semester
Assessment
Bibliography of reference
Electronic Structure: Basic Theory and Practical Methods
Richard M. Martin Cambridge University Press (2004) Atomic and Electronic Structure of Solids Efthimios Kaxiras Cambridge University Press (2003) Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods Jorge Kohanoff Cambridge University Press (2006) Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory Attila Szabo and Neil S. Ostlund Dover Publications (1996) Band Theory and Electronic Properties of Solids John Singleton Oxford University Press (2001) Structure and Dynamics: An atomic view of materials Martin T. Dove Oxford University Press (2003) Bonding and Structure of Molecules and Solids David G. Pettifog Oxford University Press (1995) Electronic Structure of Materials Adrian P. Sutton Oxford University Press (1993) Electronic Structure and the Properties of Solids: The Physics of the Chemical Bond Walter A. Harrison Dover Publications (1989) Teaching method
The subject matter will be presented in the theoretical classes. These presentations will be complemented with practical problems given as homework and discussed afterwards in the tutorial classes.
Resources used
