LEARNING OUTCOMES
Credits: 5
Schedule: 04.09.2023 - 30.11.2023
Teacher in charge (valid for whole curriculum period):
Teacher in charge (applies in this implementation): Ondrej Krejci
Contact information for the course (applies in this implementation):
Main Lecturer:
Ondřej Krejčí
ondrej(dot)krejci(at)aalto(dot)fi
Y 412, Otakaari 1 B
Consultation hours: Tue 10-12
Assistants:
Orlando Silveira Júnior
orlando(dot)silveirajunior(at)aalto(dot)fi
Y 430c, Otakaari 1 B
Consultation hours: Tue 10-12
Pascal Henkel
pascal(dot)henkel(at)aalto(dot)fi
Y 426c, Otakaari 1 B
Consultation hours: Tue 10-12
Guarantor:
prof. Patrick Rinke
patrick(dot)rinke(at)aalto(dot)fi
CEFR level (valid for whole curriculum period):
Language of instruction and studies (applies in this implementation):
Teaching language: English. Languages of study attainment: English
CONTENT, ASSESSMENT AND WORKLOAD
Content
valid for whole curriculum period:
- Theoretical foundations of density-functional theory (DFT)
- Hierarchy of exchange-correlation functionals
- Strengths and limitations of DFT
- Beyond DFT schemes for e.g. describing excitations
- DFT in computational materials modelling and chemistry
- Expert usage of the DFT software package FHI-aims
- High-performance computing environments
- Numerical aspects (e.g. density mixing, optimization schemes)
- Advanced modelling concepts (e.g. supercell concept, repeated slab approach)
- Equilibrium structures of materials (e.g., molecules, solids, surfaces)
- Elastic properties of materials
- Magnetic properties of materials
- Thermodynamics (e.g., free energy, phase diagrams)
- Vibrations, phonons and vibrational spectroscopy
- Band structures, excitation energies and photo-electron spectroscopy
- Dielectric function and optical spectra
- Point defects in materials
- Properties of surfaces and interfaces
Assessment Methods and Criteria
valid for whole curriculum period:
Attending the 5/6 hands-on labs (substitutional assignment in case of additional absence ). Attending 2/3 contact project checkpoints. Attending 2/3 seminars and presenting 1 seminar topics to the class. Project proposal send before the deadline (deadline stated on 1st lecture). Project report send before the deadline (deadline stated on 1st lecture).
applies in this implementation
Grading Scale: Pass/Fail.
In the case of an extra reason for non-passing some of the criteria an extra assessment could be provided upon an agreement.
Workload
valid for whole curriculum period:
Lectures, Computer Labs and Project Work
applies in this implementation
12x 2h Lectures (voluntary)
6x 4h Tutorials
3x 4h Seminars
3x 4h Contact Session for the project works
Approx. 40h of preparation and project work.
DETAILS
Study Material
valid for whole curriculum period:
Study material is available on MyCourses.
applies in this implementation
The study material consist of:
- lecture slides, which will be provided on MyCourses after the lectures.
- tutorials short textbook provided on MyCourses and on-site during tutorials
- Study materials for the seminars, whcih will be available on MyCourses
Substitutes for Courses
valid for whole curriculum period:
Prerequisites
valid for whole curriculum period:
FURTHER INFORMATION
Further Information
valid for whole curriculum period:
Teaching Languge: English
Teaching period: 2022-2023 No teaching, 2023-2024 Autumn I-II
Details on the schedule
applies in this implementation
week Lecture (Monday 10-12) Exercise session (Thursday 8-12) Written assesments 36 Lecture 2h Tutorial 4h 37 Lecture 2h Seminar 4h 38 Lecture 2h Tutorial 4h 39 Lecture 2h Project Intro 4h project plan 40 Lecture 2h Tutorial 4h 41 Lecture 2h Seminar 4h 42 Exams = Free week43 Lecture 2h Tutorial 4h 44 Lecture 2h Project checkpoint 4h 45 Lecture 2h Tutorial 4h 46 Lecture 2h Seminar 4h 47 Lecture 2h Tutorial 4h 48 Lecture 2h Final project presentation 4h final report
- Teacher: Krejci Ondrej