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Molecular Electronic Structure Theory Methods
Lecturers
Dr.
Pedro Brana Coto
, Dr.
Baris Malcioglu
Details
Vorlesung
2 cred.h, ECTS studies, ECTS credits: 5
nur Fachstudium, Sprache Englisch
Time and place: Thu 10:00 - 12:00,
SR 02.729
Fields of study
WF Ph-BA ab 5
WF Ph-MA ab 1
WF PhM-BA ab 5
WF PhM-MA ab 1
Contents
The molecular Hamiltonian and the Born-Oppenheimer approximation: Separation of the nuclear and electronic Schrödinger equations.
Approximate solutions of the time independent electronic Schrödinger equation: 1. Ab initio methods. • Mean-field approaches: The Hartree-Fock method. • Post Hartree-Fock methods: Single configurational and multiconfigurational. 2. Density functional theory methods. 3. Semiempirical methods.
ECTS information:
Credits:
5
Additional information
Expected participants: 15, Maximale Teilnehmerzahl: 20
Assigned lectures
UE:
Übungen zu Molecular Electronic Structure Theory Methods
Lecturers:
Dr.
Pedro Brana Coto
, Dr.
Baris Malcioglu
Time and place
: n.V.
Verwendung in folgenden UnivIS-Modulen
Startsemester SS 2015
:
Physikalisches Wahlfach: Molecular Electronic Structure Theory Methods (PW)
Department:
Professur für Theoretische Physik mit dem Schwerpunkt Elektronentransport in Molekülen (Prof. Dr. Thoss)
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