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physics.comp-ph2019
Impressive computational acceleration by using machine learning for 2-dimensional super-lubricant materials discovery
Marco Fronzi, Mutaz Abu Ghazaleh, Olexandr Isayev +3
The screening of novel materials is an important topic in the field of materials science. Although traditional computational modeling, especially first-principles approaches, is a…
physics.comp-ph2018
Understanding and calibrating Density-Functional-Theory calculations describing the energy and spectroscopy of defect sites in hexagonal boron nitride
Jeffrey R. Reimers, Ali Sajid, Rika Kobayashi +1
Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and com…