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- National Institute of Standards and TechnologyUS47 papers
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4 papers · 2 filters
Predicting Anomalous Quantum Confinement Effect in van der Waals Materials
Kamal Choudhary, Francesca Tavazza
Materials with van der Waals-bonding are known to exhibit quantum confinement effect, in which the electronic bandgap of the three-dimensional (3D) realization of a material is low…
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…
On-the-fly Closed-loop Autonomous Materials Discovery via Bayesian Active Learning
A. Gilad Kusne, Heshan Yu, Changming Wu +13
Active learning - the field of machine learning (ML) dedicated to optimal experiment design, has played a part in science as far back as the 18th century when Laplace used it to gu…
Density Functional Theory based Electric Field Gradient Database
Kamal Choudhary, Jaafar N. Ansari, Igor I. Mazin +1
The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy…