@article{Arrigoni:2021,
  	author = {Arrigoni, M. and Madsen, G.K.H. },
  	journal = {Npj Computational Materials},
  	Title = {{Evolutionary computing and machine learning for discovering of low-energy defect configurations}},
  	year = 2021,
    number = {1},
    volume = {7},
	doi = {10.1038/s41524-021-00537-1},
}
@article{Pickard:2011,
	year = {2011},
	publisher = {{IOP} Publishing},
	volume = {23},
	number = {5},
	pages = {053201},
	author = {Pickard, C.~J  and Needs, R.~J.},
	title = {Ab initio random structure searching},
	journal = {Journal of Physics: Condensed Matter },
	doi = {10.1088/0953-8984/23/5/053201},
}
@article{pymatgen,
    title = {{Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis}},
    journal = {Computational Material Science},
    volume = {68},
    pages = {314-319},
    year = {2013},
    issn = {0927-0256},
    doi = {10.1016/j.commatsci.2012.10.028},
    url = {https://www.sciencedirect.com/science/article/pii/S0927025612006295},
    author = {S. Ping Ong and W. Davidson Richards and A. Jain and G. Hautier and M. Kocher and S. Cholia and D. Gunter and V.~L. Chevrier and K. A. Persson and G. Ceder},
}
@article{ase,
	author = {Hjorth Larsen, A. and J{\o}rgen Mortensen, J. and Blomqvist, J. and Castelli, I.~E. and Christensen, R. and Du{\l}ak, M. and Friis, J. and Groves,
	M. N. and Hammer, B. and Hargus, C. and Hermes, E.~D. and Jennings, P.~C. and {Bjerre Jensen}, P. and Kermode, J. and Kitchin, J. R. and Leonhard Kolsbjergs,
	E. and Kubal, J. and Kaasbjerg, K. and Lysgaard, S. and {Bergmann Maronsson}, J. and Maxson, T. and Olsen, T. and Pastewka, L. and Peterson,
	A. and Rostgaard, C. and Schi{\o}tz, J. and Sch{\"{u}}tt, O. and Strange, M. and Thygesen, K. S. and Vegge, T. and Vilhelmsen, L. and Walter,
	M. and Zeng, Z. and Jacobsen, K. W},
	doi = {10.1088/1361-648X/aa680e},
	issn = {0953-8984},
	journal = {Journal of Physics: Condensed Matter},
	month = {jul},
	number = {27},
	pages = {273002},
	title = {{The atomic simulation environment—a Python library for working with atoms}},
	url = {https://iopscience.iop.org/article/10.1088/1361-648X/aa680e},
	volume = {29},
	year = {2017}
}

@article{vasp,
	title={{Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set}},
	author={Kresse, G. and Furthm{\"u}ller, J.},
	journal={Physical Review B},
	volume={54},
	number={16},
	pages={11169},
	year={1996},
	doi = {10.1103/PhysRevB.54.11169},
	publisher={APS}
}
@article{espresso,
	author={P. Giannozzi and S. Baroni and N. Bonini and M. Calandra and R. Car and C. Cavazzoni and D.
	Ceresoli and G.L Chiarotti and M. Cococcioni and I. Dabo and A. Dal Corso and S. de
	Gironcoli and S. Fabris and G. Fratesi and R. Gebauer and U. Gerstmann and C. Gougoussis and A.
	Kokalj and M. Lazzeri and L. Martin-Samos and N. Marzari and F. Mauri and R. Mazzarello and S.
	Paolini and A. Pasquarello and L. Paulatto and C. Sbraccia and S. Scandolo and G. Sclauzero and A. P
	Seitsonen and A. Smogunov and P. Umari and R. M Wentzcovitch},
	title={{QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials}},
	journal={Journal of Physics: Condensed Matter},
	volume={21},
	number={39},
	pages={395502},
	year={2009},
	doi = {10.1088/0953-8984/21/39/395502},
	url = {https://doi.org/10.1088/0953-8984/21/39/395502},
  }
@article{castep,
	author = {S. J. Clark and M. D. Segall and C. J. Pickard and P. J. Hasnip and
	M. I. J. P. and K. Refson and M. C. Payne},
	doi = {10.1524/zkri.220.5.567.65075},
	url = {10.1524/zkri.220.5.567.65075},
	title = {{First principles methods using CASTEP}},
	journal = {Zeitschrift für Kristallographie - Crystalline Materials},
	number = {5-6},
	volume = {220},
	year = {2005},
	pages = {567--570},
}
@article{fhi_aims,
	title = {Ab initio molecular simulations with numeric atom-centered orbitals},
	journal = {Computer Physics Communications},
	volume = {180},
	number = {11},
	pages = {2175-2196},
	year = {2009},
	issn = {0010-4655},
	doi = {10.1016/j.cpc.2009.06.022},
	url = {https://www.sciencedirect.com/science/article/pii/S0010465509002033},
	author = {V. Blum and R. Gehrke and F. Hanke and P. Havu and V. Havu and X. Ren and K. Reuter and M. Scheffler},
}
@article{cp2k,
	author = {K{\"u}hne, T. D. and Iannuzzi, M. and Del Ben, M. and Rybkin,V. V. and Seewald, P.
		and Stein,F. and Laino,T. and Khaliullin,R. Z. and Schütt,O. and Schiffmann,F.
		and Golze,D. and Wilhelm,J. and Chulkov,S. and Bani-Hashemian,M. H.
		and Weber,V. and Borštnik,U. and Taillefumier,M. and Jakobovits,A. S.
		and Lazzaro,A. and Pabst,H. and Müller,T. and Schade,R. and Guidon,M.
		and Andermatt,S. and Holmberg,N. and Schenter,G. K. and Hehn,A.
		and Bussy,A. and Belleflamme,F. and Tabacchi,G. and Glöß,A. and Lass,M.
		and Bethune,I. and Mundy,C. J. and Plessl,C. and Watkins,M. and VandeVondele,J.
		and Krack,M. and Hutter,J.},
	title = {{CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}},
	journal = {The Journal of Chemical Physics},
	volume = {152},
	number = {19},
	pages = {194103},
	year = {2020},
	doi = {10.1063/5.0007045},
	URL = {https://doi.org/10.1063/5.0007045},
	eprint = {https://doi.org/10.1063/5.0007045}
}
@article{Kavanagh:2021,
	author = {Kavanagh, S. R. and Walsh, A. and Scanlon, D. O.},
	title = {{Rapid Recombination by Cadmium Vacancies in {CdTe}}},
	journal = {ACS Energy Letters},
	volume = {6},
	number = {4},
	pages = {1392-1398},
	year = {2021},
	doi = {10.1021/acsenergylett.1c00380},
	url = {https://doi.org/10.1021/acsenergylett.1c00380},
}
@article{Kavanagh:2022,
	author = {Kavanagh, S. R. and Scanlon, D. O. and Walsh, A. and Freysoldt, C.},
	journal = {Faraday Discussions},
	title = {Impact of metastable defect structures on carrier recombination in solar cells},
	url = {http://dx.doi.org/10.1039/d2fd00043a},
	year = {2022},
	doi = {10.1039/d2fd00043a},
}
@misc{Mosquera-Lois:2022,
  author = {Mosquera-Lois, I. and Kavanagh, S. R. and Walsh, A. and Scanlon, D. O.},
  keywords = {Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, FOS: Physical sciences},
  title = {Identifying the ground state structures of point defects in solids},
  publisher = {arXiv},
  year = {2022},
  doi = {10.48550/ARXIV.2207.09862},
  url = {https://arxiv.org/abs/2207.09862},
}
@article{pycdt,
	title = {{PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators}},
	journal = {Computer Physics Communications},
	volume = {226},
	pages = {165-179},
	year = {2018},
	issn = {0010-4655},
	doi = {10.1016/j.cpc.2018.01.004},
	url = {https://www.sciencedirect.com/science/article/pii/S0010465518300079},
	author = {D. Broberg and B. Medasani and N. E. R. Zimmermann and G. Yu and A. Canning and M. Haranczyk and M. Asta and G. Hautier},
}
@article{pylada,
	title = {{A computational framework for automation of point defect calculations}},
	journal = {Computational Materials Science},
	volume = {130},
	pages = {1-9},
	year = {2017},
	issn = {0927-0256},
	doi = {10.1016/j.commatsci.2016.12.040},
	url = {https://www.sciencedirect.com/science/article/pii/S0927025617300010},
	author = {A. Goyal and P. Gorai and H. Peng and S. Lany and V. Stevanovi'c},
}
@article{dasp,
	doi = {10.1088/1674-4926/43/4/042101},
	url = {https://doi.org/10.1088/1674-4926/43/4/042101},
	year = 2022,
	month = {apr},
	publisher = {{IOP} Publishing},
	volume = {43},
	number = {4},
	pages = {042101},
	author = {M. Huang and Z. Zheng and Z. Dai and X. Guo and S. Wang and L. Jiang and J. Wei and S. Chen},
	title = {{{DASP}: Defect and Dopant ab-initio Simulation Package}},
	journal = {Journal of Semiconductors},
}
@article{spinney,
	title = {{Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python}},
	journal = {Computer Physics Communications},
	volume = {264},
	pages = {107946},
	year = {2021},
	issn = {0010-4655},
	doi = {10.1016/j.cpc.2021.107946},
	url = {https://www.sciencedirect.com/science/article/pii/S0010465521000709},
	author = {Arrigoni, M. and Madsen, G.K.H. },
}
@article{Mosquera-Lois:2021,
    title = {In search of hidden defects},
    journal = {Matter},
    volume = {4},
    number = {8},
    pages = {2602-2605},
    year = {2021},
    issn = {2590-2385},
    doi = {10.1016/j.matt.2021.06.003},
    url = {https://www.sciencedirect.com/science/article/pii/S2590238521002733},
    author = {I. Mosquera-Lois and S.R. Kavanagh}
}
@article{aiida,
	author = {Uhrin, M. and Huber, S.P. and Yu, J. and Marzari, N. and Pizzi, G.},
	doi = {10.1016/j.commatsci.2020.110086},
	issn = {09270256},
	journal = {Computational materials science},
	month = {feb},
	pages = {110086},
	title = {{Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows}},
	url = {https://linkinghub.elsevier.com/retrieve/pii/S0927025620305772},
	volume = {187},
	year = {2021}
}
@article {fireworks,
	author = {Jain, A. and Ong, S.P. and Chen, W. and Medasani, B. and Qu, X. and Kocher, M. and Brafman, M. and Petretto, G. and Rignanese, G. and Hautier, G. and Gunter, D. and Persson, K.A.},
	title = {{FireWorks: a dynamic workflow system designed for high-throughput applications}},
	journal = {Concurrency and Computation: Practice and Experience},
	volume = {27},
	number = {17},
	issn = {1532-0634},
	url = {http://dx.doi.org/10.1002/cpe.3505},
	doi = {10.1002/cpe.3505},
	pages = {5037--5059},
	keywords = {scientific workflows, high-throughput computing, fault-tolerant computing},
	year = {2015},
	note = {CPE-14-0307.R2},
}
