| Course Unit Code | 9600-0013/01 |
|---|
| Number of ECTS Credits Allocated | 4 ECTS credits |
|---|
| Type of Course Unit * | Compulsory |
|---|
| Level of Course Unit * | Second Cycle |
|---|
| Year of Study * | First Year |
|---|
| Semester when the Course Unit is delivered | Summer Semester |
|---|
| Mode of Delivery | Face-to-face |
|---|
| Language of Instruction | Czech |
|---|
| Prerequisites and Co-Requisites | Course succeeds to compulsory courses of previous semester |
|---|
| Name of Lecturer(s) | Personal ID | Name |
|---|
| KAL0063 | prof. RNDr. René Kalus, Ph.D. |
| VIT0060 | Mgr. Aleš Vítek, Ph.D. |
| Summary |
|---|
| Within the course, students will learn basics of quantum chemistry and the use of quantum chemical methods in modelings of intra- and intermolecular interactions. In addition, they will acquire basic experience with available quantum chemistry codes. |
| Learning Outcomes of the Course Unit |
|---|
Upon the successful completion of the course, students will be able to:
- actively use basic concepts in the field of quantum chemistry calculations,
- perform basic calculations using selected quantum chemistry codes,
- independently extend the acquired knowledge in the field of study. |
| Course Contents |
|---|
1. Summary of basics of quantum theory, wave functions, operators, Schrödinger equation
2. Angular momentum, spin
3. Hydrogen atom
4. Many particle systems
5. Approximate methods in quantum theory - variational method
6. Approximate methods in quantum theory - perturbation method
7. Helium atom
8. Born-Oppenheimer approximation, potential energy surface
9. Hartree-Fock method
10. Hydrogen molecule
11. VB and LCAO methods, atomic orbitals basis sets
12. Roothaan equations
13. Correlation energy
14. Density functional theory method |
| Recommended or Required Reading |
|---|
| Required Reading: |
|---|
1. Pilar, F. L., Elementary Quantum Chemistry, McGraw-Hill, New York 1990, ISBN 978-007-050-093-8
2. Atkins, P., Friedman, R., Molecular Quantum Mechanics, Oxford University Press, Oxford 2005, ISBN 0-19-927498-3. |
1. Skála, L. Kvantová teorie molekul, Karolinum, Praha 1995, ISBN 80-7184-007-6.
2. Pilar, F. L., Elementary Quantum Chemistry, McGraw-Hill, New York 1990, ISBN 978-007-050-093-8 |
| Recommended Reading: |
|---|
1. Fong, P. Elementary Quantum Mechanics, World Scientific, Singapore 2005, ISBN: 978-981-256-292-0
2. Foresman, J.B., Frisch, A. Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh 1993, ISBN 0-9636769-3-8,
3. online manuals for selected quantum chemistry packages. |
1. Formánek, J. Úvod do kvantové teorie I a II, Academia, Praha 2004, ISBN 978-802-001-176-3.
2. Fong, P. Elementary Quantum Mechanics, World Scientific, Singapore 2005, ISBN: 978-981-256-292-0
3. Fišer, J. Úvod do molekulové symetrie, SNTL, Praha 1980,
4. Foresman, J.B., Frisch, A. Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh 1993, ISBN 0-9636769-3-8,
5. online manuály k vybraným kvantověchemickým balíkům. |
| Planned learning activities and teaching methods |
|---|
| Lectures, Tutorials |
| Assesment methods and criteria |
|---|
| Task Title | Task Type | Maximum Number of Points
(Act. for Subtasks) | Minimum Number of Points for Task Passing |
|---|
| Credit and Examination | Credit and Examination | 100 (100) | 51 |
| Credit | Credit | | |
| Examination | Examination | 100 | 51 |