PHYS-E0546 - Density-Functional Theory D, Lecture, 5.9.2022-1.12.2022
This course space end date is set to 01.12.2022 Search Courses: PHYS-E0546
Översikt
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FHI-aims user guide
We will use the Fritz-Haber-Institut ab initio molecular simulations (FHI-aims) software package for all DFT calculations in this class. The FHI-aims User Manual is available for download below.
DFT:
Textbooks
Two excellent textbooks have recently been published that we will use in the course:
- Atomistic Computer Simulations - A Practical Guide, by V. Brazdova and D. R. Bowler
- Materials Modelling using Density Functional Theory, by F. Giustino
Articles
A useful article for understanding concepts of solid state physics is:Computer environment & settings:
Linux resources
A compilation of useful Linux commands can be found on our Linux Bash Shell Cheat Sheet that we provide below and in the hands-on tutorials classrooms.
Linux classroom setu
To begin computing on the Y342a computers, please include to additional commands from bashrc and zshrc (depending on your preferred/set shell) into your local .bashrc and .zshrc files. If you work/study at Aalto: note that this will modify your Aalto IT environment at your own desk - for those who want this environment only as option we prepared an alias version of the bashrc file.
- Atomistic Computer Simulations - A Practical Guide, by V. Brazdova and D. R. Bowler