The Car–Parrinello ab initio molecular dynamics (CPAIMD) method is widely used to study small systems containing on the order of 10 to 10 3 atoms. However, the ...
Important scientific problems can be treated via ab initio based molecular modeling approaches, wherein atomic forces are derived from an energy function ...
Algorithmic and IBM Blue Gene/L™ system-specific optimizations are employed to scale the CPAIMD method to at least 30 times the number of electronic states ...
Fine-grained parallelization of the Car–Parrinello ab initio molecular ...
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Important scientific problems can be treated via ab initio-based molecular modeling approaches, wherein atomic forces are derived.
Important scientific problems can be treated via ab initio-based molecular modeling approaches, wherein atomic forces are derived from an energy Junction ...
Dive into the research topics of 'Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer'.
Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer. E Bohm, A Bhatele, LV Kale, ME ...
Oct 7, 2004 · Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer. Eric Bohm ...
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et al. 2008; IBM J. Res. Dev. Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer. Eric ...
Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer. Article. Full-text available. Jan ...