MPI/OpenMP hybrid parallel algorithm for resolution of identity second‐order Møller–Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers - Katouda, Michio; Nakajima, Takahito (Journal of computational chemistry, 2017)
Keywords: Algorithms; analytical energy gradient; Energy; geometry optimization; K computer; massively parallel algorithm; Matrix; NTChem; Optimization; RI‐MP2; Supercomputers; geometry optimization; NTChem; massively parallel algorithm; K computer; analytical energy gradient; RI-MP2