Quantum Molecular Dynamics in the Post-Petaflops Era.
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 succe...
| Publicado en: | Computer (00189162) Vol. 48; no. 11; pp. 33 - 42 |
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| Autores principales: | , , , , , , |
| Formato: | Artículo |
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IEEE
Nov2015
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=111647098&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 111647098 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00189162 PUT jtl: Computer (00189162) issn: 00189162 maglogo: N pubinfo: dt: Nov2015 vid: 48 iid: 11 pid: 13605 pub: IEEE artinfo: ui: 111647098 10.1109/MC.2015.337 ppf: 33 ppct: 9 formats: tig: atl: Quantum Molecular Dynamics in the Post-Petaflops Era. aug: au: Romero, Nichols A. Nakano, Aiichiro Riley, Katherine M. Shimojo, Fuyuki Kalia, Rajiv K. Vashishta, Priya Messina, Paul C. affil: Argonne National Laboratory University of Southern California Kumamoto University su: Quantum theory Petaflops computers Simulation methods & models Schrödinger equation Atoms sug: subj: Quantum theory Petaflops computers Simulation methods & models Schrödinger equation Atoms keyword: Argonne National Laboratory Computational modeling DCR density functional theory DFT Discrete Fourier transforms divide-conquer-recombine electronic structure high-performance computing materials science Mathematical model QMD Quantum computing quantum molecular dynamics scientific computing Supercomputers Wave functions ab: 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. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2015 holdings: @attributes: islocal: N |
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