538 citations · 676 across the 4 of their papers we have counts for
4 papers
The Joint Automated Repository for Various Integrated Simulations (JARVIS) for data-driven materials design
Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid +25
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional the…
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…
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…
Coupled motion of asymmetrical tilt grain boundaries: molecular dynamics and phase field crystal simulations
Z. T. Trautt, A. Adland, A. Karma +1
Previous simulation and experimental studies have shown that some grain boundaries (GBs) can couple to applied shear stresses and be moved by them, producing shear deformation of t…