Title :
Quantum Molecular Dynamics in the Post-Petaflops Era
Author :
Romero, Nichols A. ; Nakano, Aiichiro ; Riley, Katherine M. ; Shimojo, Fuyuki ; Kalia, Rajiv K. ; Vashishta, Priya ; Messina, Paul C.
Abstract :
As the scale of quantum molecular dynamics simulations has grown in time and system size, QMD codes must increase intranode and instruction-level parallelism to take advantage of emerging supercomputer architectures. The authors present one promising parallelization approach and illustrate its success on one of the world´s most powerful systems.
Keywords :
computer architecture; digital simulation; molecular dynamics method; parallel machines; quantum computing; QMD codes; instruction-level parallelism; intranode parallelism; post-petaflops era; quantum molecular dynamics simulations; supercomputer architectures; Computational modeling; Discrete Fourier transforms; Mathematical model; Quantum computing; Supercomputers; Wave functions; Argonne National Laboratory; DCR; DFT; QMD; density functional theory; divide-conquer-recombine; electronic structure; high-performance computing; materials science; quantum molecular dynamics; scientific computing;
DOI :
10.1109/MC.2015.337
