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Title: Graphics processing units accelerated semiclassical initial value representation molecular dynamics

This paper presents a Graphics Processing Units (GPUs) implementation of the Semiclassical Initial Value Representation (SC-IVR) propagator for vibrational molecular spectroscopy calculations. The time-averaging formulation of the SC-IVR for power spectrum calculations is employed. Details about the GPU implementation of the semiclassical code are provided. Four molecules with an increasing number of atoms are considered and the GPU-calculated vibrational frequencies perfectly match the benchmark values. The computational time scaling of two GPUs (NVIDIA Tesla C2075 and Kepler K20), respectively, versus two CPUs (Intel Core i5 and Intel Xeon E5-2687W) and the critical issues related to the GPU implementation are discussed. The resulting reduction in computational time and power consumption is significant and semiclassical GPU calculations are shown to be environment friendly.
Authors:
;  [1] ;  [2] ;  [3]
  1. Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, 20133 Milano (Italy)
  2. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States)
  3. Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano (Italy)
Publication Date:
OSTI Identifier:
22254152
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; MOLECULAR DYNAMICS METHOD; PROPAGATOR; SEMICLASSICAL APPROXIMATION; SPECTRA; SPECTROSCOPY