Additional Literature
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
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.
- FileFHI-aims manual FilePDF document
- FileLinux terminal cheat sheet FilePDF document
File for setting the environment on linux terminal using bash - version for adding a single line into your own bashrc or zshrc file:
The environment can be then activated by running:moduldft