Theorie der elektronischen Struktur von Atomen und Molekülen / Electronic-structure theory of atoms and molecules
Lehrender: Prof. A. Saenz
Termine / Dates
Donnerstags 15:15 - 16:00 Uhr: |
Vorlesung (Raum NEW 14, 1'02) |
Freitags 9:15 - 10:45 Uhr: |
Vorlesung (Raum NEW 15, 2'101) |
Donnerstags 16:00 - 16:45 Uhr: |
Übungen (Raum NEW14, 1'02) |
Aktuelles / News |
No lecture on Friday, November 10. |
Kursinhalt / Course content:
This course should provide insight into the theoretical and practical aspects of electronic-structure theory. While the focus of this lecture is put on atoms and molecules, many of the discussed topics and methods are also applied in solid-state physics. An important idea is to complement the theory by concrete practical examples. While very simple approaches may (optionally) be implemented by the students using, e.g., MATLAB, professional electronic-structure codes will be used to obtain an idea about the possibilities of modern electronic-structure theory. As a result, the students should get an idea about the different levels of approximations used in the commonly adopted electronic-structure codes, the possibilities and limitations, and recognize the main strategy. Furthermore, the black-box character of professional electronic-structure codes should reduce to the computational tricks, but the main building blocks should become transparent.
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Auffrischung der Grundlagen der Mehrelektronentheorie (Refreshing the basics of many-electron theory)
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Theoretische Konzepte zur Behandlung von Mehrelektronensystemen (theoretical concepts for treating many-electron systems):
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semi-empirische Ansätze (semi-empirical approaches)
Hartree-Fock
Dichtefunktionaltheorie (density-functional theory)
Konfigurationswechselwirkung (configuration-interaction)
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selbst-konsistente Multikonfigurationsverfahren (self-consistent multi-configuration approach)
Coupled-Cluster-Ansatz (coupled-cluster theory)
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Basissatzansatz und Integralberechnung (basis-set approach and integral evaluation)
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Born-0ppenheimer-Näherung (Born-Oppenheimer approximation)
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Symmetrie (symmetry):
gruppentheoretische Grundlagen (group-theoretical foundations)
Charakteretafeln und irreduzible Darstellungen (character tables and irreducible representations)
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Verwendung der Symmetrie in (adopting symmetry in)
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Elektronenstrukturrechnungen (electronic-structure calculations)
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Spektroskopie (spectroscopy)
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Berechnung von atomaren und molekularen Eigenschaften und Spektren (evaluation of atomic and molecular properties and spectra)
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Zeitabhängige Prozesse: Quantendynamik (time-dependent processes: quantum dynamics)
Terminübersicht / Course calendar:
Woche / Week |
Vorlesung / Lecture |
Übung / Exercises |
16.10.-20.10.17 |
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23.10.-27.10.17 |
Donnerstag, 26.10.,15:15-16:45 Uhr Freitag, 27.10.,9:15-10:45 Uhr |
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30.10.-03.11.17 |
Donnerstag, 26.10.,15:15-16:45 Uhr Freitag, 03.11.,9:15-10:45 Uhr |
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06.11.-10.11.17 |
Donnerstag, 09.11.,15:15-16:45 Uhr |
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13.11.-17.11.17 |
Donnerstag, 16.11.,15:15-16:45 Uhr Freitag, 17.11.,9:15-10:45 Uhr |
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20.11.-24.11.17 |
Donnerstag, 20.11.,15:15-16:45 Uhr Freitag, 24.11.,9:15-10:45 Uhr |
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Kursmaterialien / Course material:
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