University of Cagliari
Introduction to first-principles simulations of electronic structure and transport
11 July 2017
Nell’ambito del programma VP 2017, il Prof. Xavier Cartoixà (Dept. of Electronics Engineering Universitat Autònoma de Barcelona) terrà un mini-corso (8 ore articolate su 4 lezioni) intitolato
Introduction to first-principles simulations
of electronic structure and transport
SYLLABUS
This short course (8h) aims to provide students with a first contact with the background and codes implementing density functional theory (DFT), the most widely used first-principles formalism for solids, and which is acquiring a great popularity as well for molecules. A short introduction to ballistic electron transport will also be given.
At the end of the course, the student will know how to run basic examples of the SIESTA code, allowing him/her to compute: structural properties (equilibrium ionic positions, lattice constant and bulk modulus of a semiconductor), electronic band structure, phonon frequencies of simple molecules and transmission coefficients in ballistic transport configurations (TranSIESTA extension).
A basic knowledge of quantum mechanics (spin, particle in a box, atomic orbitals, Brillouin zone, valence and conduction bands) will be assumed.
At the end of the course, the student will know how to run basic examples of the SIESTA code, allowing him/her to compute: structural properties (equilibrium ionic positions, lattice constant and bulk modulus of a semiconductor), electronic band structure, phonon frequencies of simple molecules and transmission coefficients in ballistic transport configurations (TranSIESTA extension).
A basic knowledge of quantum mechanics (spin, particle in a box, atomic orbitals, Brillouin zone, valence and conduction bands) will be assumed.
e così articolato
- Lecture 1: The Many-Body problem and the DFT "solution"
- The Many-Body problem and the approach followed by the density functional theory (DFT) to achieve an approximate solution will be presented. There will be an overview of different techniques to solve the resulting equations.
- Questa lezione si terra’ presso l’Aula A del Dipartimento di Fisica il giorno martedi’ 11 luglio - ore 11.00-13.00
- Lecture 2: The SIESTA code: Theory and practice
- After an introduction to how the SIESTA code works internally and its most important input parameters, we will obtain the binding energy and bond length of a H2 molecule.
- Questa lezione si terra’ presso l’Aula A del Dipartimento di Fisica il giorno martedi’ 18 luglio - ore 11.00-13.00
- Lecture 3: SIESTA hands-on
- In this practical session we will obtain the lattice constant, bulk modulus, electronic band structure and density of states of bulk silicon, and the phonon frequencies and modes of silane.
- Questa lezione si terra’ presso l’Aula A del Dipartimento di Fisica il giorno giovedi' 20 luglio - ore 11.00-13.00
- Lecture 4: Ballistic transport and TranSIESTA
- After introducing the reflection and transmission coefficients, and how they are used to compute current in a ballistic transport setup, we will use the TranSiesta code to compute the current through a benzene molecule with gold nanowire contacts.
- Questa lezione si terra’ presso l’Aula A del Dipartimento di Fisica il giorno martedi’ 25 luglio - ore 15.00-17.00
Per maggiori informazioni, contattare Prof. Luciano Colombo: Email: luciano.colombo@unica.it: people.unica.it/lucianocolombo; Website
In particolare segnalo quanto segue:
Studenti di Laurea Magistrale e/o di Dottorato interessati ad avere certificazione di frequenza del corso (per eventuale riscatto crediti) sono invitati a contattarmi con congruo anticipo per definire i dettagli. Preciso a tal fine che la certificazione comporta l’obbligo di frequenza a tutte le lezioni del mini-ciclo (verranno raccolte le firme di presenza).