Electronic and Optical Excitations in van der Waals Materials from a Non-Empirical Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Functional

Posted by dbos Berkeley

Kavli Affiliate: Jeffrey B. Neaton | First 5 Authors: María Camarasa-Gómez, Stephen E. Gant, Guy Ohad, Jeffrey B. Neaton, Ashwin Ramasubramanian | Summary: Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is a long-standing challenge for density functional theory. The recently proposed Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functional has […]


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