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Fortgeschrittene Elektronische Struktur
Advanced Electronic Structure

Modul CH0282

Dieses Modul wird durch Fakultät für Chemie bereitgestellt.

Diese Modulbeschreibung enthält neben den eigentlichen Beschreibungen der Inhalte, Lernergebnisse, Lehr- und Lernmethoden und Prüfungsformen auch Verweise auf die aktuellen Lehrveranstaltungen und Termine für die Modulprüfung in den jeweiligen Abschnitten.

Basisdaten

CH0282 ist ein Semestermodul in Englisch auf Master-Niveau das im Sommersemester angeboten wird.

Das Modul ist Bestandteil der folgenden Kataloge in den Studienangeboten der Physik.

  • Allgemeiner Spezialfachkatalog Physik
  • Spezifischer Spezialfachkatalog Physik der kondensierten Materie
GesamtaufwandPräsenzveranstaltungenUmfang (ECTS)
120 h 45 h 4 CP

Inhalte, Lernergebnisse und Voraussetzungen

Inhalt

keine Angabe

Lernergebnisse

After participation in this course the students should have a fundamental understanding of the physical or quantum mechanical basis of commom electronic structure methods. They should be able to describe the basic approximations made in each method as well as the expected computational cost and accuracy for general classes of problems. Furthermore, they should be able to describe the parameters entering a model such as the size and type of the basis set or the DFT exchange-correlation functional and make a suitable choice for such parameters for general classes of problems. From this knowledge, they should be able to select a suitable theoretical method for a large variety of problems encountered in modern electronic structure theory.

Voraussetzungen

Mathematical Methods in Chemistry I & II, Introduction to Quantum Mechanics, Molecular Structure and Statistical Thermodynamics

Lehrveranstaltungen, Lern- und Lehrmethoden und Literaturhinweise

Lehrveranstaltungen und Termine

Lern- und Lehrmethoden

The course consists of one lecture (2 SWS) and one accompanying theoretical exercise (1 SWS). The content of the lecture is communicated using either chalk and blackboard or in electronic format using the projector when needed for further visualization. The central equations are to a large extent derived from fundamental principles which should be well-known to the students from classical and quantum mechanics. The communication of the logical connection between fundamental concepts and modern electronic structure methods as well as the fundamental assumptions made in each method is the main goal of the lectures. During the lectures the students are encouraged to participate and to apply the previously learned material in new contexts. The lectures and exercises are based on material from specific book chapters in suitable text books, which the students are encouraged to further study on their own. During the exercises selected problems are solved and discussed together with the tutor.

Medienformen

Textbooks, exercise sheets, PowerPoint slides and Moodle electronic platform.

Literatur

1) C.J. Cramer, Essentials of Computational Chemistry 2) F. Jensen, Introduction to Computational Chemistry 3) A. Szabo and N. Ostlund, Modern Quantum Chemistry

Modulprüfung

Beschreibung der Prüfungs- und Studienleistungen

The exam is a closed book written exam of 90 minutes. The students are not required to solve any specific algebra in the exam questions, but should rather be able to explain the general concepts. Within each theoretical method (e.g. force fields, Hartree-Fock theory, correlated wave function methods, density functional theory), the students should be able to write up the central equations and to describe the various terms within the equations as well as the fundamental approximations made. Furthermore, the students should be able to qualitatively discuss the applicability of each method to general classes of problems.

Wiederholbarkeit

Eine Wiederholungsmöglichkeit wird im Folgesemester angeboten.

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