1.7k citations · 4.4k across the 36 of their papers we have counts for
36 papers
InterMat: Accelerating Band Offset Prediction in Semiconductor Interfaces with DFT and Deep Learning
Kamal Choudhary, Kevin Garrity
We introduce a computational framework (InterMat) to predict band offsets of semiconductor interfaces using density functional theory (DFT) and graph neural networks (GNN). As a fi…
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
Recent progress in the JARVIS infrastructure for next-generation data-driven materials design
Daniel Wines, Ramya Gurunathan, Kevin F. Garrity +4
The Joint Automated Repository for Various Integrated Simulations (JARVIS) infrastructure at the National Institute of Standards and Technology (NIST) is a large-scale collection o…
Ring-Exchange Interaction Effects on Magnons in Dirac Magnet CoTiO
Yufei Li, Thuc T. Mai, M. Karaki +20
The magnetic interactions that determine magnetic order and magnon energies typically involve only two spins. While rare, multi-spin interactions can also appear in quantum magnets…
High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors
Daniel Wines, Kamal Choudhary, Adam J. Biacchi +2
High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superc…
On the Role of Defects in the Electronic Structure of MnBiSbTe
Daniel Nevola, Kevin F. Garrity, Nader Zaki +4
Elemental substitution is a proven method of Fermi level tuning in topological insulators, which is needed for device applications. Through static and time resolved photoemission,…