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05-MCM-CM Computational Materials Science

Representative Tim Neudecker

Learning Contents:

The most important computational methods for the quantum mechanical modeling of materials in the electronic ground state will be discussed in detail. These methods will be applied in a practical course towards the end of the semester, after the lecture block is finished. The following aspects will be treated in the module: Hartree-Fock theory; electron correlation and post-Hartree-Fock methods; Density Functional Theory; Basis sets (Gaussian and plane-wave); calculations with periodic boundary conditions

Learning Outcomes, Targeted Competencies:

The students will have an understanding of the state-of-the-art computational methods in materials chemistry and mineralogy and will…
...be able to assess the reliability of a given computational method in the description of an experiment, e.g. when reading literature
...be able to devise basic computational protocols to calculate a desired property
...have first experiences in the usage of quantum mechanical program packages

Prior Knowledge:

Basic knowledge of quantum mechanics and molecular orbital theory

Course Type 1: Lecture (L) 3.0 SWS ( 42.0 h)

Course Type 2: Practical Laboratory (LP) 1.0 SWS ( 14.0 h)

Tutorial(s): -

Workload:

56.0 h presence time
84.0 h self-study
40.0 h exam workload

180 h total workload

Exam Type:

combination exam

Examination:

exam elements: 2
SL: 0

70 % oral exam
30 % internship report

Literature:

Cramer: Essentials of Computational Chemistry
Szabo/Ostlund: Modern Quantum Chemistry
Parr/Yang: Density Functional Theory of Atoms and Molecules
Martin: Electronic Structure: Basic Theory and Practical Methods

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Basic Data
Study Program

Master Materials Chemistry and Mineralogy


Module Type

Elective


First Year of Study


Offering Departement

FB2 Biology/Chemistry

Sommersemester

Course Language

German and English


6 CP

4 SWS


Contact
­

Contact

Prof. Dr. Tim Neudecker

UFT 1250

Phone.: +49 421 218 50280
neudecker@uni-bremen.de
Contact

Contact

Prof. Dr. Tim Neudecker

UFT 1250

Phone.: +49 421 218 50280
neudecker@uni-bremen.de
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