Lecture
1. Introduction to computational materials science. Current challenges and trend of computational chemistry. Predictive power of computational methods. "Something from home".
2. Nanomaterials. Structure, properties, applications. Graphene and its derivatives and more.
3. Overview of methods 1 - Hartree-Fock, Post-Hartree-Fock, Multi-reference methods, Semiempirical methods.
4. Overview of methods 2 - Density Functional Theory (DFT). Monte Carlo.
5. Structural properties of materials. Geometric structure and energetics, finding stationary points on the potential energy superplane, optimization methods.
6. Electronic structure of materials. Fermi level, insulators, semiconductors, metals. Charges.
7. Magnetic properties of materials. FM/AFM, Curie temperature.
8. Catalysis. Single-atom catalysis.
9. Periodic boundary conditions, Bloch's theorem, pseudopotentials, bases, implementation - software overview, ab-initio molecular dynamics.
10. Molecular mechanics and dynamics.
11. Design of new materials.
12. Real projects.
13. Credit test.
Practical part
1-2. Introduction to selected software (Gaussian, VASP, Avogadro, VESTA, ...). Finite models vs. infinite models with periodic boundary conditions. Design of appropriate model, selection of methods.
3-4. Structural properties of (nano)materials. Optimization of structures, calculation of total energy. Accuracy of results, convergence tests.
5-6. Electronic properties of (nano)materials. NBO analysis. Density of states, band structure, spin density.
7-8. Magnetic properties of (nano)materials. Curie temperature, magnetic anisotropic energy.
9-10. Catalysis. Calculation of energy barriers.
11-12. Design of new materials. Real projects.
13. Project evaluation.
1. Introduction to computational materials science. Current challenges and trend of computational chemistry. Predictive power of computational methods. "Something from home".
2. Nanomaterials. Structure, properties, applications. Graphene and its derivatives and more.
3. Overview of methods 1 - Hartree-Fock, Post-Hartree-Fock, Multi-reference methods, Semiempirical methods.
4. Overview of methods 2 - Density Functional Theory (DFT). Monte Carlo.
5. Structural properties of materials. Geometric structure and energetics, finding stationary points on the potential energy superplane, optimization methods.
6. Electronic structure of materials. Fermi level, insulators, semiconductors, metals. Charges.
7. Magnetic properties of materials. FM/AFM, Curie temperature.
8. Catalysis. Single-atom catalysis.
9. Periodic boundary conditions, Bloch's theorem, pseudopotentials, bases, implementation - software overview, ab-initio molecular dynamics.
10. Molecular mechanics and dynamics.
11. Design of new materials.
12. Real projects.
13. Credit test.
Practical part
1-2. Introduction to selected software (Gaussian, VASP, Avogadro, VESTA, ...). Finite models vs. infinite models with periodic boundary conditions. Design of appropriate model, selection of methods.
3-4. Structural properties of (nano)materials. Optimization of structures, calculation of total energy. Accuracy of results, convergence tests.
5-6. Electronic properties of (nano)materials. NBO analysis. Density of states, band structure, spin density.
7-8. Magnetic properties of (nano)materials. Curie temperature, magnetic anisotropic energy.
9-10. Catalysis. Calculation of energy barriers.
11-12. Design of new materials. Real projects.
13. Project evaluation.