9 citations · 9 across the 3 of their papers we have counts for
8 papers
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…
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…
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…
Density Functional Theory and Deep-learning to Accelerate Data Analytics in Scanning Tunneling Microscopy
Kamal Choudhary, Kevin F. Garrity, Charles Camp +4
We introduce the first systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculat…
High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses
Kamal Choudhary, Kevin F. Garrity, Vinit Sharma +3
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoe…
Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods
Kamal Choudhary, Marnik Bercx, Jie Jiang +3
Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand. However, the lack of suitable materials hinders further progress of t…