B5656 - MODELLISTICA DEI SISTEMI CONDENSATI

Learning outcomes

At the end of the course, the student is familiar with the main computational methods for the microscopic description of materials and can recognize their level of accuracy. They can describe the electronic properties of solids using density functional theory and model their structural and dynamic properties through molecular dynamics simulations. The student will apply this knowledge in practical sessions of computational laboratory.

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

• 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

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.

Students with Specific Learning Disabilities (SLD) or temporary/permanent disabilities are advised to contact the University Office responsible in a timely manner ( https://site.unibo.it/studenti-con-disabilita-e-dsa/en ). The office will be responsible for proposing any necessary accommodations to the students concerned. These accommodations must be submitted to the instructor for approval at least 15 days in advance, and will be evaluated in light of the learning objectives of the course.

Teaching tools

Blackboard, Slides, Computer applications

Office hours

See the website of Maria Clelia Righi