Advanced Electronic Structure
Module CH3333
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 WS 2020/1
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 2021/2 | WS 2020/1 | SS 2020 | SS 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 workload | Contact hours | Credits (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
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.
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
| Type | SWS | Title | Lecturer(s) | Dates | Links |
|---|---|---|---|---|---|
| VI | 4 | Advanced Electronic Structure (CH3333) | Bokarev, S. Ortmann, F. |
Wed, 12:00–14:00, CH 26410 Thu, 14:00–16:00 and singular or moved dates |
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
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
The module examination consists of a single written exam (90 minutes) in which the students have to recall different theoretical approaches and their respective applicability in electronic structure theory. They have to solve simple problems by computation without any external aids. The answers to questions for background knowledge can be given partially as free text or in multiple choice form. The free text allows students to express their understanding at their personal competence level in their own words. Through the computational problems students can show that they can formalize and apply this understanding in mathematical language.
Exam Repetition
There is a possibility to take the exam in the following semester.