Useful Links

Quantum Espresso

Deep MD kit for enhanced sampling in large systems

List_of_quantum_chemistry_and_solid-state_physics_software

Atomistic computer simulations (book) - David Bowler's blog

Adrian Roitberg publications

Dmitry Krasikov* and Igor Sankin, "Defect interactions and the role of complexes in the CdTe solar cell absorber ", . Mater. Chem. A, B 2017, 5, 3503 (2013). Krasikov2017.pdf

Dmitry Krasikov* and Igor Sankin, "Defect interactions and the role of complexes in the CdTe solar cell absorber ", . Mater. Chem. A, B 2017, 5, 3503 (2013). Krasikov2017.pdf

Seán R. Kavanagh, Aron Walsh,* and David O. Scanlon, "Rapid Recombination by Cadmium Vacancies in CdTe ", . ACS Energy Lett. B 2021, 6, 1392-1398 (2013). Rapid Recombination by Cadmium Vacancies in CdTe.pdf

Seán R. Kavanagh, Aron Walsh,* and David O. Scanlon, "Rapid-Recombination-supporting-info ", . ACS Energy Lett. B 2021, 6, 1392-1398 (2013). Rapid-Recombination-supporting-info.pdf

Ji-Hui Yang et al , "Review-1stPrinciplesDefectDensity ", . Semicond. Sci. Technol. B 2016, 31, 083002 (2013). Review-1stPrinciplesDefectDensity

Vincenzo Lordi, "Point defects in Cd(Zn)Te and TlBr: Theory ", . J. Crystal Growth B 2013, 379, 84-92 (2013). Lordi-CdTe-defects-nicepicsEb-2013

Roehl and Khare, "InterstitialDiffusionTe-in-CdTe ", . Solar Energy Materials and Solar Cells B 2014, 379, 84-92 (2013). InterstitialDiffusionTe-in-CdTe