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The Kernel Polynomial Method (KPM) is one of the fast diagonalization methods used for simulations of quantum systems in research fields of condensed matter physics and chemistry. The algorithm has a difficulty to be parallelized on a cluster computer or a supercomputer due to the fine-gain recursive calculations. This paper proposes an implementation of the KPM on the recent graphics processing units (GPU) where the recursive calculations are able to be parallelized in the massively parallel environment. This paper also illustrates performance evaluations regarding the cases when the actual simulation parameters are applied, the one for increased intensive calculations and the one for increased amount of memory usage. Finally, it concludes that the performance on GPU promises very high performance compared to the one on CPU and reduces the overall simulation time.
We present an algorithm for neighbor search in molecular simulations on graphics processing units (GPUs) based on bounding volume hierarchies (BVHs). The BVH is compressed into a low-precision, quantized representation to increase the BVH traversal s
Gravitational wave Bayesian parameter inference involves repeated comparisons of GW data to generic candidate predictions. Even with algorithmically efficient methods like RIFT or reduced-order quadrature, the time needed to perform these calculation
In this paper, the OpenACC heterogeneous parallel programming model is successfully applied to modification and acceleration of the three-dimensional Tokamak magnetohydrodynamical code (CLTx). Through combination of OpenACC and MPI technologies, CLTx
Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource. In recent years,
The investigation of samples with a spatial resolution in the nanometer range relies on the precise and stable positioning of the sample. Due to inherent mechanical instabilities of typical sample stages in optical microscopes, it is usually required