GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems
نویسندگان
چکیده
منابع مشابه
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15 صفحه اولTime parallel kinetic-molecular interaction algorithm for CPU/GPU computers
A parallel-in-time, multiscale interaction procedure is introduced for systems described at molecular scales by time-dependent random variables that obey Langevin dynamics. At larger, kinetic scales, the system is described by a probability distribution function that obeys an associated Fokker-Planck equation. It is assumed that the main quantity of interest is the kinetic-scale probability dis...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5141358