Electronic Structure

Recommended Prerequisites

Quantum Mechanics, Atomic and Molecular Physics, Condensed Matter Physics, Computational Physics.

Teaching Methods

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.

Learning Outcomes

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.

Work Placement(s)

No

Syllabus

Brief review of: Hartree-Fock method, the electronic structure of atoms, periodic solids, electron bands.

Pseudo potentials. Norm-conserving pseudopotentials. Core corrections. Transferability and hardness. Ultrasoft pseudopotentials. Projector augmented waves.

Determination of electronic structure. Real-space methods. Plane-wave methods. Localised orbitals: tight-binding and gaussian methods. Green's function methods, augmented plane waves, Korringa–Kohn–Rostoker and muffin-tin orbitals. Linear methods. Classical force fields and hybrid QM-MM methods.

Response functions. Density response functions and phonons. Dielectric response functions and optical properties. Electron-phonon interaction. Spin response functions and magnons.

Applications: band-structure of crystals, defects, surfaces and interfaces, polymers, metallic clusters, carbon clusters and nanotubes, biological molecules.

Assessment Methods

Assessment
Synthesis work: 20.0%
Project: 40.0%
Resolution Problems: 40.0%

Bibliography

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)