2 papers
cond-mat.mtrl-sci2020
Scientific AI in materials science: a path to a sustainable and scalable paradigm
Brian DeCost, Jason Hattrick-Simpers, Zachary Trautt +3
Recently there has been an ever-increasing trend in the use of machine learning (ML) and artificial intelligence (AI) methods by the materials science, condensed matter physics, an…
cond-mat.mtrl-sci2018
Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
Kamal Choudhary, Qin Zhang, Andrew C. E. Reid +6
We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the Opt…