2 papers
cond-mat.mtrl-sci2026
MANDALA: An E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance
Bartosz Brzoza, Wiktoria Szopa, Zakaria Elabid +5
Electronic-structure calculations based on Kohn-Sham density functional theory remain indispensable in computational materials science and chemistry. Their computational cost, howe…
physics.comp-ph2019
Accurate Sampling with Noisy Forces from Approximate Computing
Varadarajan Rengaraj, Michael Lass, Christian Plessl +1
In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever growing application. A major limitation, however, is that th…