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cond-mat.mtrl-sci2026
A fully differentiable framework for training proxy Exchange Correlation Functionals for periodic systems
Rakshit Kumar Singh, Aryan Amit Barsainyan, Bharath Ramsundar
Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large sy…
cond-mat.mtrl-sci2020★ 2 cited
AutoMat: Accelerated Computational Electrochemical systems Discovery
Emil Annevelink, Rachel Kurchin, Eric Muckley +17
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and…