Gurantor department | IT4Innovations | Credits | 4 |

Subject guarantor | prof. RNDr. René Kalus, Ph.D. | Subject version guarantor | prof. RNDr. René Kalus, Ph.D. |

Study level | undergraduate or graduate | Requirement | Compulsory |

Year | 1 | Semester | summer |

Study language | Czech | ||

Year of introduction | 2019/2020 | Year of cancellation | |

Intended for the faculties | FMT | Intended for study types | Follow-up Master |

Instruction secured by | |||
---|---|---|---|

Login | Name | Tuitor | Teacher giving lectures |

KAL0063 | prof. RNDr. René Kalus, Ph.D. | ||

VIT0060 | Mgr. Aleš Vítek, Ph.D. |

Extent of instruction for forms of study | ||
---|---|---|

Form of study | Way of compl. | Extent |

Full-time | Credit and Examination | 2+1 |

Part-time | Credit and Examination | 10+5 |

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.

Lectures

Tutorials

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.

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. 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.

Project elaboration and its presentation, oral exam.

Basic knowledge of quantum theory at the bachelor level.

Subject has no prerequisities.

Subject has no co-requisities.

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

Task name | Type of task | Max. number of points
(act. for subtasks) | Min. number of points |
---|---|---|---|

Credit and Examination | Credit and Examination | 100 (100) | 51 |

Credit | Credit | ||

Examination | Examination | 100 | 51 |

Show history

Academic year | Programme | Field of study | Spec. | Zaměření | Form | Study language | Tut. centre | Year | W | S | Type of duty | |
---|---|---|---|---|---|---|---|---|---|---|---|---|

2021/2022 | (N0719A270002) Nanotechnology | P | Czech | Ostrava | 1 | Compulsory | study plan | |||||

2020/2021 | (N0719A270002) Nanotechnology | P | Czech | Ostrava | 1 | Compulsory | study plan | |||||

2019/2020 | (N0719A270002) Nanotechnology | P | Czech | Ostrava | 1 | Compulsory | study plan |

Block name | Academic year | Form of study | Study language | Year | W | S | Type of block | Block owner |
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