Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code

Gygi, F ; Draeger, E ; de Supinski, B ; Yates, R K ; Franchetti, F ; Kral, S ; Lorenz, J ; Ueberhueber, C ; Gunnels, J A ; Sexton, J

Lawrence Livermore National Laboratory

关键词: Electronic Structure;    99 General And Miscellaneous//Mathematics, Computing, And Information Science;    75 Condensed Matter Physics, Superconductivity And Superfluidity;    Implementation;    Computers;   

DOI  :  10.2172/883590
RP-ID  :  UCRL-TR-217981
RP-ID  :  W-7405-ENG-48
RP-ID  :  883590

美国|英语

来源: UNT Digital Library

【 摘 要 】

First-Principles Molecular Dynamics (FPMD) is an accurate, atomistic simulation approach that is routinely applied to a variety of areas including solid-state physics, chemistry, biochemistry and nanotechnology. FPMD enables one to perform predictive materials simulations, as no empirical or adjustable parameters are used to describe a given system. Instead, a quantum mechanical description of electrons is obtained by solving the Kohn-Sham equations within a pseudopotential plane-wave formalism. This rigorous first-principles treatment of electronic structure is computationally expensive and limits the size of tractable systems to a few hundred atoms on most currently available parallel computers. Developed specifically for large parallel systems at LLNL's Center for Applied Scientific Computing, the Qbox implementation of the FPMD method shows unprecedented performance and scaling on BlueGene/L.