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Advanced Electronic Structure

Module CH3333

This Module is offered by TUM Department of Chemistry.

This module handbook serves to describe contents, learning outcome, methods and examination type as well as linking to current dates for courses and module examination in the respective sections.

Module version of SS 2018

There are historic module descriptions of this module. A module description is valid until replaced by a newer one.

Whether the module’s courses are offered during a specific semester is listed in the section Courses, Learning and Teaching Methods and Literature below.

available module versions
WS 2020/1SS 2020SS 2018

Basic Information

CH3333 is a semester module in English language at Master’s level which is offered in winter semester.

This Module is included in the following catalogues within the study programs in physics.

  • Specific catalogue of special courses for condensed matter physics
  • Complementary catalogue of special courses for nuclear, particle, and astrophysics
  • Complementary catalogue of special courses for Biophysics
  • Complementary catalogue of special courses for Applied and Engineering Physics
Total workloadContact hoursCredits (ECTS)
150 h 60 h 5 CP

Content, Learning Outcome and Preconditions

Content

1. Introduction to the concept of potential energy surfaces (PES)
2. Major contemporary PES techniques
2.a classical force-fields
2.b semi-empirical techniques
2.c Hartree-Fock theory
2.d correlated wavefunction techniques
2.e density functional theory (DFT)
3. Technical aspects
3.a basis sets
3.b numerical parameters and convergence
4. Electronically excited states

Learning Outcome

Upon successful completion of the module students are able to list basic techniques of electronic structure theory and state their qualitative concepts.
They know the use and contribution of these techniques to address chemical problems.
They can classify the applicability and limitations of the different techniques.
They are able to use the acquired methods for solving simple electronic structure problems.

Preconditions

The modules Mathematics (CH0105, CH0112), Quantum Mechanics (CH4108), and Molecular Structure and Statistical Mechanics (CH4113) from the TUM Chemistry Bachelor course.

Courses, Learning and Teaching Methods and Literature

Courses and Schedule

TypeSWSTitleLecturer(s)DatesLinks
VI 4 Advanced Electronic Structure Reuter, K. Scheurer, C. Tue, 14:00–16:00
Thu, 14:00–16:00
eLearning

Learning and Teaching Methods

The module consists of a lecture course with acompanying exercise classes in small tutor groups. The presence time in lectures and exercises is comparable in order to balance the acquisition of conceptual knowledge with that of practical skills. Lectures introduce the various topical units. The students deepen their understanding during guided self-study time, based on the material provided in the e-learning course. Practical exercises allow students to self-assess their competence level, apply their knowledge to jointly solve representative example problems, and receive immediate feedback from a tutor.

Media

Scripts, e-learning course, exercise portfolio, blackboard, PowerPoint

Literature

1) C.J. Cramers, Essentials of Computational Chemistry
2) F. Jensen, Introduction to Computational Chemistry
3) E. Lewars, Computational Chemistry
4) W. Koch, M. C. Holthausen, A Chemist's guide to DFT

Module Exam

Description of exams and course work

Online-Proctored Ecam (90 min), §13a APSO

Exam Repetition

There is a possibility to take the exam in the following semester.

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