1) High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory, Scientific Reports 7, 5179 (2017)
2) Computational Screening of High-performance Optoelectronic Materials using OptB88vdW and TBmBJ Formalisms, Scientific Data 5, 180082 (2018)
3) Elastic properties of bulk and low-dimensional materials using Van der Waals density functional, Phys. Rev. B, 98, 014107 (2018).
4) Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations, Comp. Mat. Sci. 161, 300 (2019)
5) High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage, Scientific Reports 9, 8534 (2019)
6) Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods, Chemistry of Materials, 31, 15, 5900 (2019).
7) Data-driven Discovery of 3D and 2D Thermoelectric Materials , arXiv
8) High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses , arXiv
9) Density Functional Theory and Deep-learning to Accelerate Data Analytics in Scanning Tunneling Microscopy ,arXivd
10) Computational Search for Magnetic and Non-magnetic 2D Topological Materials using Unified Spin-orbit Spillage Screening ,arXiv
Founder and developer: Dr. Kamal Choudhary.
Contributors: (Drs.) Francesca Tavazza, Kevin F. Garrity, Faical Yannick Congo, Andrew Reid, Adam Biacchi, Marcus Newrock.
Please post your questions to the Google-group.