Quantum Molecular Dynamics in the Post-Petaflops Era

Autor:	Fuyuki Shimojo, Rajiv K. Kalia, Paul Messina, Aiichiro Nakano, Nichols A. Romero, Katherine Riley, Priya Vashishta
Rok vydání:	2015
Předmět:	General Computer Science Computer science Density functional theory Electronic structure Parallel computing Wave function Supercomputer Quantum molecular dynamics Computational science Quantum computer
Zdroj:	Computer. 48:33-41
ISSN:	0018-9162
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::93f7c6cb73d790a0db16310d8dc50721 https://doi.org/10.1109/mc.2015.337 Zobrazit plný text záznamu