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;
FMH3700 Introduction to the EMTO Program Package 1 9.0 credits
Information per course offering
Information for Autumn 2024 Start 26 Aug 2024 programme students
- Course location
KTH Campus
- Duration
- 26 Aug 2024 - 13 Jan 2025
- Periods
- P1 (4.5 hp), P2 (4.5 hp)
- Pace of study
33%
- Application code
51611
- Form of study
Normal Daytime
- Language of instruction
English
- Course memo
- Course memo is not published
- Number of places
Min: 1
- Target group
PhD students
- Planned modular schedule
- [object Object]
- Schedule
- Schedule is not published
- Part of programme
- No information inserted
Contact
Course syllabus as PDF
Please note: all information from the Course syllabus is available on this page in an accessible format.
Course syllabus FMH3700 (Spring 2019–)Headings with content from the Course syllabus FMH3700 (Spring 2019–) are denoted with an asterisk ( )
Content and learning outcomes
Course contents
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
Literature
You can find information about course literature either in the course memo for the course offering or in the course room in Canvas.
Examination and completion
If the course is discontinued, students may request to be examined during the following two academic years.
Grading scale
P, F
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
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.
Further information
Course room in Canvas
Registered students find further information about the implementation of the course in the course room in Canvas. A link to the course room can be found under the tab Studies in the Personal menu at the start of the course.
Offered by
Main field of study
This course does not belong to any Main field of study.
Education cycle
Third cycle