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Database of Wannier Tight-binding Hamiltonians using High-throughput Density Functional Theory
Kevin F. Garrity, Kamal Choudhary
We develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 17…
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…
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…
Efficient Computational Design of 2D van der Waals Heterostructures: Band-Alignment, Lattice-Mismatch, Web-app Generation and Machine-learning
Kamal Choudhary, Kevin F Garrity, Steven T. Hartman +2
We develop a computational database, web-apps, and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D)-heterostructures. Using density funct…
Computational Search for Magnetic and Non-magnetic 2D Topological Materials using Unified Spin-orbit Spillage Screening
Kamal Choudhary, Kevin F. Garrity, Jie Jiang +2
Two-dimensional topological materials (TMs) have a variety of properties that make them attractive for applications including spintronics and quantum computation. However, there ar…