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Density Functional Theory and Deep-learning to Accelerate Data Analytics in Scanning Tunneling Microscopy
Kamal Choudhary, Kevin F. Garrity, Charles Camp +4
We introduce the first systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculat…
High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses
Kamal Choudhary, Kevin F. Garrity, Vinit Sharma +3
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoe…
Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods
Kamal Choudhary, Marnik Bercx, Jie Jiang +3
Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand. However, the lack of suitable materials hinders further progress of t…