# 529-0474-00L Quantum Chemistry

Semester | Spring Semester 2021 |

Lecturers | M. Reiher, T. Weymuth |

Periodicity | yearly recurring course |

Language of instruction | German |

### Courses

Number | Title | Hours | Lecturers | |||||||
---|---|---|---|---|---|---|---|---|---|---|

529-0474-00 G | Quantenchemie Vorlesung: Mi 14-16 Übungen: Mi 16-17 | 3 hrs |
| M. Reiher, T. Weymuth |

### Catalogue data

Abstract | Introduction into the basic concepts of electronic structure theory and into numerical methods of quantum chemistry. Exercise classes are designed to deepen the theory; practical case studies using quantum chemical software to provide a 'hands-on' expertise in applying these methods. |

Objective | Nowadays, chemical research can be carried out in silico, an intellectual achievement for which Pople and Kohn have been awarded the Nobel prize of the year 1998. This lecture shows how that has been accomplished. It works out the many-particle theory of many-electron systems (atoms and molecules) and discusses its implementation into computer programs. A complete picture of quantum chemistry shall be provided that will allow students to carry out such calculations on molecules (for accompanying experimental work in the wet lab or as a basis for further study of the theory). |

Content | Basic concepts of many-particle quantum mechanics. Derivation of the many-electron theory for atoms and molecules; starting with the harmonic approximation for the nuclear problem and with Hartree-Fock theory for the electronic problem to Moeller-Plesset perturbation theory and configuration interaction and to coupled cluster and multi-configurational approaches. Density functional theory. Case studies using quantum mechanical software. |

Lecture notes | Hand-outs in German will be provided for each lecture (they are supplemented by (computer) examples that continuously illustrate how the theory works). All information regarding this course, including links to the online streaming, will be available on this web page: Link |

Literature | Textbooks on Quantum Chemistry: F.L. Pilar, Elementary Quantum Chemistry, Dover Publications I.N. Levine, Quantum Chemistry, Prentice Hall Hartree-Fock in basis set representation: A. Szabo and N. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, McGraw-Hill Textbooks on Computational Chemistry: F. Jensen, Introduction to Computational Chemistry, John Wiley & Sons C.J. Cramer, Essentials of Computational Chemistry, John Wiley & Sons |

Prerequisites / Notice | Basic knowledge in quantum mechanics (e.g. through course physical chemistry III - quantum mechanics) required |

### Performance assessment

Performance assessment information (valid until the course unit is held again) | |

Performance assessment as a semester course | |

ECTS credits | 6 credits |

Examiners | T. Weymuth, M. Reiher |

Type | session examination |

Language of examination | German |

Repetition | The performance assessment is offered every session. Repetition possible without re-enrolling for the course unit. |

Mode of examination | oral 30 minutes |

This information can be updated until the beginning of the semester; information on the examination timetable is binding. |

### Learning materials

No public learning materials available. | |

Only public learning materials are listed. |

### Groups

No information on groups available. |

### Restrictions

There are no additional restrictions for the registration. |