ADAQ: Automatic Defect Analysis and Qualification

ADAQ is a collection of automatic workflows used for high-throughput calculations of point defects in semiconductors. These workflows are implemented using the High-Throughput Toolkit (httk).

Required software

• VASP

• Python 2.7

• tess

• PyVaspwfc (embedded)

• httk

• isotropy

• jmol (optional)

How to Cite

The preferred citation for ADAQ:

@article{ADAQ,
title = {ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors},
journal = {Computer Physics Communications},
volume = {269},
pages = {108091},
year = {2021},
issn = {0010-4655},
doi = {https://doi.org/10.1016/j.cpc.2021.108091},
url = {https://www.sciencedirect.com/science/article/pii/S0010465521002034},
author = {Joel Davidsson and Viktor Ivády and Rickard Armiento and Igor A. Abrikosov},
keywords = {Point defects, Semiconductors, Density functional theory, Photoluminescence, Automatic workflow, Python}
}

Note

This project is under active development.