249 citations · 267 across the 7 of their papers we have counts for
3 papers · 1 filter
Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
Michelle M. Kelley, Joshua Quinton, Kamron Fazel +3
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functiona…
Accurate Crystal Structure Prediction of New 2D Hybrid Organic Inorganic Perovskites
Nima Karimitari, William J. Baldwin, Evan W. Muller +4
Low dimensional hybrid organic-inorganic perovskites (HOIPs) represent a promising class of electronically active materials for both light absorption and emission. The design space…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…