GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions
William Huhn, Björn Lange, Victor Wen‐zhe Yu, Mina Yoon, Volker Blüm
Topics & Concepts
SpeedupComputer scienceMassively parallelComputational scienceDomain decomposition methodsAccelerationParallel computingBasis functionPhysicsQuantum mechanicsThermodynamicsFinite element methodMachine Learning in Materials ScienceAdvanced Chemical Physics StudiesGraphene research and applications