Kamal Choudhary

Oct 16, 2024 | nanohub.org | Kamal Choudhary

Researchers should cite this work as follows:

Oct 16, 2024 | nanohub.org | Kamal Choudhary

Sponsored by National Science Foundation, Materials Research Coordinating Network (MaRCN) Cite this work Researchers should cite this work as follows: Kamal Choudhary (2024), "FAIR Workflows for Materials Design using NIST-JARVIS Infrastructure," https://nanohub.org/resources/40457. BibTex | EndNote 9:45 am, 14 Aug 2024...

Jul 18, 2023 | nist.gov | Daniel Wines |Tian Yu Xie |Kamal Choudhary

Author(s) , Tian Xie, Abstract Finding new superconductors with a high critical temperature (Tc) has been a challenging task due to computational and experimental costs. We present a diffusion model inspired by the computer vision community to generate new superconductors with unique structures and chemical compositions.

Apr 14, 2023 | link.aps.org | Kevin Garrity |Kamal Choudhary

Abstract Parametrized tight-binding models fit to first-principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally only available for a limited number of atom combinations, making routine use of this method difficult. Furthermore, many previous models consider only simple two-body interactions, which limits accuracy.