186 citations · 1k across the 18 of their papers we have counts for
6 papers · 1 filter
High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage
Kamal Choudhary, Kevin F. Garrity, Francesca Tavazza
We present a novel methodology to identify topologically non-trivial materials based on band inversion induced by spin-orbit coupling (SOC) effect. Specifically, we compare the den…
Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations
Kamal Choudhary, Francesca Tavazza
In this work, we developed an automatic convergence procedure for k-points and plane wave cut-off in density functional (DFT) calculations and applied it to more than 30000 materia…
Machine learning with force-field inspired descriptors for materials: fast screening and mapping energy landscape
Kamal Choudhary, Brian DeCost, Francesca Tavazza
We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for…
Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
Kamal Choudhary, Qin Zhang, Andrew C. E. Reid +6
We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the Opt…
Elastic properties of bulk and low-dimensional materials using Van der Waals density functional
Kamal Choudhary, Gowoon Cheon, Evan Reed +1
In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the tr…
High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields
Kamal Choudhary, Adam J. Biacchi, Supriyo Ghosh +3
In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diff…