Master degree in Materials Science

In-silico prediction of materials properties

In-silico prediction of materials properties

Academic year 2021/2022

Sommario del corso

• Course objectives
• Results of learning outcomes
• Course delivery
• Learning assessment methods
• Program
• Suggested textbooks and readings
• Teaching tools

Course objectives

Different properties of materials can now be computed with high accuracy from routine quantum mechanical calculations even on commodity computers. In the last decades, Density Functional Theory (DFT) has become the most widely used methodology in quantum chemistry, solid-state physics and materials science, from molecules to solids. The accuracy achieved makes results suitable to support experiment findings, on the one hand, and predict properties of even unknown materials, on the other hand. 

The aim is to show students how modern methods from DFT can be used to predict properties of interest in materials science. Additionally, basic theory beyond calculations of given properties will be also discussed during lectures. The laboratory will cover practical work on the prediction of materials properties and the comparison of results from different DF approximations.

Results of learning outcomes

Students are expected:

a) To understand fundamentals of Density Functional Theory (DFT): Hohenberg-Kohn theorems, Kohn-Sham formalism, and meaning of the eXchange-Correlation (XC) functional

b) To know the main features of DFT approximated methods, to assess the accuracy of DFT calculations and interpret the results.

c) To learn how theory can be used to predict different properties of materials (structure, equation of state, elastic constants, thermodynamics, …) 

d) To learn how to analyse results from DFT calculations 

Course delivery

The course consists of 24 h lectures and 16h of practical work in the laboratory.

Learning assessment methods

Oral exam on the main topics of the course including questions on the practical work in laboratory

Program

Frontal lessons (3 CFU; 24 h)

From Density Functional Theory to Density Functional Approximations:

• Hohenberg-Kohn theorems
• Kohn-Sham formalism
• eXchange-Correlation (XC) functionals 
• DFA at work: merits and limits

From the Potential Energy Surface to energy-related properties: 

• Energy, energy differences and energy derivatives 
• Equations of State and elastic properties
• Vibrations in solids: normal modes and phonons, simulation of IR and Raman spectra
• Thermodynamic properties: Partition function and its factorization (from molecules to solids), harmonic and anharmonic effects (heat capacity, thermal expansion, thermal conductivity) 

Other properties: dielectric properties and piezoelectric properties.

Laboratory (1 CFU, 16 h)

Comparison of different XC functionals for the prediction of materials properties: structure and elastic properties, vibrational frequencies and phonons, thermodynamic properties, dielectric properties, ...

Lecture Notes from teachers

Suggested readings:

Richard M. Martin "Electronic structure - Basic Theory and Practical Methods", Cambridge University Press, 2004

Class schedule

• Teaching materials
• Exams and finals
• Go to Moodle
• Visit the forums