B1720 - TEORIA DEI SOLIDI

Learning outcomes

Al termine del corso lo studente è in grado di descrivere la struttura elettronica dello stato solido. Sa calcolare da principi primi le proprieta' elettroniche, vibrazionali e meccaniche dei materiali solidi tramite la teoria del funzionale densità e tecniche di dinamica molecolare. Lo studente applicherà tali conoscenze in sessioni pratiche di laboratorio computazionale.

Course contents

METHODS

1. Atomic Interactions

• Density Functional Theory in a nutshell
  

2. System evolution on the atomistic scale

• Introduction to Molecular Dynamics
• Ab initio Molecular Dynamics

3. Chemical Reactions and Rare Events

• Transition State Theory
• Methods for finding the Minimum Energy Path on Potential Energy Surfaces

4. Multiscale simulations

• Kinetic Monte Carlo

 

SYSTEMS EXPLORED THROUGH HANDS-ON ACTIVITIES

1. BULKS

• Calculating the band structure and density of states of metals and seminconductors

2. SURFACES

• Miller indexes, surface relaxation and reconstruction, surface energy
• Setting up and optimizing the surface model, ab initio calculation of surface energy

3. MOLECULAR ADSORPTION AND DISSOCIATION

• Molecular physisorption and chemisorption
• Identifying the most stable adsorption configuration and energy for a molecule on a surface
• Ab initio calculation of the reaction energy for molecular dissociation
• Ab initio calculation of the energy barrier for molecular dissociation by means of the nudging elastic band method

4. SOLID INTERFACES

• Constructing and optimizing the model for solid interfaces
• Simulating the dynamics of molecules confined at interfaces

Readings/Bibliography

Books

• R. M. Dreizler and E. K. U. Gross Density functional theory: an approach to the quantum many-body problem
• D. S. Sholl and J. A. Steckel Density Functional Theory: A Practical Introduction
• D. Frankel and B. Smit Understanding Molecular Simulations
  
• E. B. Tadmor and R. E. Miller Modeling Materials

Reviews and research articles are also part of the course reference readings. The full bibliography will be provided within the lecture notes.

Teaching methods

Front lectures and practical sessions in the computational laboratory

Considering the type of activity and the teaching methods adopted, attendance of this training activity requires the prior participation of all students in Modules 1 and 2 of training on safety in the places of study, [https://elearning-sicurezza.unibo .it/] in e-learning mode.

Assessment methods

The exam will be constituted of both a practical part focused on the execution of a computational research project and a colloquium.

Teaching tools

Blackboard, Slides, Computer applications

Office hours

See the website of Maria Clelia Righi