Code Presentation
Alloy Theoretic Automated Toolkit (ATAT) Home Page
ATAT is a generic name that refers to a collection of alloy theory tools developped by Axel van de Walle , in collaboration with various research groups and with various sources of financial sup…
Code Presentation
Materials modelling with CASTEP
To download the presentation click on the following link: https://www.archer.ac.uk/training/course-material/2014/04/PMMP_UCL/Slides/castep_2.pdf
Code Presentation
DFT codes and web sites
Introduction List of quantum chemistry code sites Periodic Molecular Pseudopotentials/ECP/PAW Functionals Other DFT electronic structure sites To check the site click on the following li…
Code Presentation
Comparing Solid State DFT Codes, Basis Sets and Potentials
This web page offers all necessary information to determine the Δ-value between two solid state DFT codes within the PBE formalism. Δ is defined as the root-mean-square energy difference between…
Code Presentation
The most known Electronic Structure Codes
There are many availible ab initio codes but we will present the most known. USPEX USPEX is a code for predicting the structure of crystals, surfaces and nanoparticles using a specifically de…
