FMH3700 Introduction to the EMTO Program Package 1 9.0 credits
Information for research students about course offerings
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Content and learning outcomes
Course contents
The EMTO package, components and usage;
Installation;
Preparing the calculation: structural information, real space cluster; chemically ordered and disordered systems;
Brillouin zone sampling;
Green’s function;
Executing the program parts;
Reading and understanding the output;
Extracting data from the output:
Equation of state; DOS;
Fermi surface;
Examples;
Intended learning outcomes
The aim of the course is to acquire basic knowledge in the first-principles quantum-mechanical modeling of random alloys using the EMTO computer program. Today there are a limited number of theoretical tools, which are suitable for the ab initio description of alloys. The particular strength of the EMTO method, which places the EMTO program into the focus of modern computational materials design, is that this approach properly accounts for the anisotropic lattice distortions in random alloys, and therefore it can be used to study the atomic level phenomena behind the thermo-physical, chemical, structural, mechanical, etc. properties of chemically and magnetically alloys. After this introductory course, the students will get basic experience of using the EMTO program; they will be able to apply the EMTO method to simple systems and calculate fundamental bulk properties (equation of state and elastic properties) of monoatomic as well as chemically disordered multi-component alloys.
Literature and preparations
Specific prerequisites
Basic knowledge of solid state physics; quantum mechanics; density functional; electronic structural methods. Good knowledge of Unix, Linux and Windows OS
Recommended prerequisites
Equipment
Access to supercomputers
Literature
L. Vitos: Computational quantum-mechanics for materials engineers: The EMTO method and applications
(Springer-Verlag, 2007).
Examination and completion
If the course is discontinued, students may request to be examined during the following two academic years.
Grading scale
Examination
- RAP1 - Report, 9.0 credits, grading scale: P, F
Based on recommendation from KTH’s coordinator for disabilities, the examiner will decide how to adapt an examination for students with documented disability.
The examiner may apply another examination format when re-examining individual students.
Other requirements for final grade
Written report
Opportunity to complete the requirements via supplementary examination
Opportunity to raise an approved grade via renewed examination
Examiner
Ethical approach
- All members of a group are responsible for the group's work.
- In any assessment, every student shall honestly disclose any help received and sources used.
- In an oral assessment, every student shall be able to present and answer questions about the entire assignment and solution.