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Identical coursesComputational Methods in Solid State Physics (B-KUL-H06A8A)
Cannot be taken as part of an examination contractAims
To become acquainted with the modern computational approaches to solid-state physics, based on the many-body Schrödinger equation (so-called ab-initio or first-principles methods). To understand the concepts underlying the principal methods, based on density functional theory (DFT), and grasp their limitations and applicability. To be able to compute the stuctural and electronic properties of solids, using DFT software packages.
Previous knowledge
The student has a knowledge of quantum mechanical concepts (wave mechanics), such as wavefunction, angular momentum, spin and the Schrödinger equation. He or she can solve this equation for the case of simple systems (square well, harmonic oscillator, hydrogen atom), and can interpret the solutions. In addition the student has basic knowledge of solid state physics (band structures, reciprocal space, Brillouin zone, density of states,...).
Necessary basis to disciplines as offered in the introductory courses H06E2A Quantum physics; H06F2A Semiconductor physics; H06O1A Atoomtheorie, chemische periodiciteit en chemische binding
Is included in these courses of study
- Erasmus Mundus Master of Science in Theoretical Chemistry and Computational Modelling (Leuven et al) 120 ects.
- Courses for Exchange Students Faculty of Science (Leuven)
- Master in de nanowetenschappen, nanotechnologie en nano-engineering (Leuven) 120 ects.
- Master in de nanowetenschappen, nanotechnologie en nano-engineering (Leuven) (Optie quantum engineering, materialen en technologie) 120 ects.
- Master in de nanowetenschappen, nanotechnologie en nano-engineering (programma voor industrieel ingenieurs of master industriële wetenschappen - aanverwante richting) (Leuven) (Optie quantum engineering, materialen en technologie) 120 ects.
- Master of Nanoscience, Nanotechnology and Nanoengineering (Leuven) 120 ects.
- Master of Nanoscience, Nanotechnology and Nanoengineering (Leuven) (Option: Quantum Engineering, Materials and Technology) 120 ects.
- Courses for Exchange Students Faculty of Engineering Science (Leuven)
- Master of Materials Engineering (Leuven) 120 ects.
- Master of Physics (Leuven) 120 ects.
- Erasmus Mundus Master of Science in Nanoscience and Nanotechnology (Leuven et al) 120 ects.
Activities
2 ects. Computational Methods in Solid State Physics (B-KUL-H06A8a)
Content
Introduction to ab-initio materials modelling
Many body Schrödinger equation and approximations
Density functional theory and its application to solids
Computation of equilibrium structures
Computation of the vibrational properties of solids
Computation of band structures
Spin-polarized DFT and magnetic properties of solids
DFT beyond LDA and GGA: hybrid functionals, LDA+U, van der Waals functionals,...
First-principles molecular dynamics
Course material
Main book:
F. Giustino, Materials modelling using density functional theory (Oxford University Press, 2014)
Complementary books:
R.M. Martin, Electronic structure - Basic theory and practical methods (Cambridge University Press, 2004)
D. Sholl and J. Steckel, Density functional theory - A practical introduction (Wiley, 2009)
1 ects. Computational Methods in Solid State Physics: Exercises and Labs (B-KUL-H06A9a)
Content
Computer exercise sessions, using a DFT software package. The structural and electronic properties of different materials are computed.
Format: more information
The students perform calculations with a DFT simulation package, and prepare a detailed report on their calculations.
Evaluation
Evaluation: Computational Methods in Solid State Physics (B-KUL-H26A8a)
Explanation
Part of the evaluation is based on the report from the computer exercice sessions.