86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy
Denghui Lu, Handong Wang, Mohan Chen, Lin Lin, Roberto Car, E Weinan, Weile Jia, Linfeng Zhang
Topics & Concepts
Ab initioMolecular dynamicsSupercomputerComputer scienceComputational scienceAb initio quantum chemistry methodsNanosecondCode (set theory)Computational chemistryParallel computingChemistryMoleculePhysicsQuantum mechanicsSet (abstract data type)LaserProgramming languageMachine Learning in Materials ScienceFuel Cells and Related MaterialsNuclear Materials and Properties