most citedUncertainty Quantification for Materials Properties in Density Functional Theory with k-Point Density

1 citations · 1 across the 1 of their papers we have counts for

collaborators

2 papers

cond-mat.mtrl-sci2020★ 1 cited

Uncertainty Quantification for Materials Properties in Density Functional Theory with k-Point Density

Joshua J. Gabriel, Faical Yannick C. Congo, Alexander Sinnott +4

Many computational databases emerged over the last five years that report material properties calculated with density functional theory. The properties in these databases are commo…

cond-mat.mtrl-sci2018

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…