Accelerating atomistic calculations of quantum energy eigenstates on graphic cards

Rodrigues, Walter; Pecchia, Alessandro; Lopez, M.; Maur, Matthias Auf der; Carlo, Aldo Di

doi:10.1016/j.cpc.2014.05.028

Cited by 6 publications

(2 citation statements)

References 22 publications

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“…In recent times, we are seeing many authors that are using GPUs in many contexts, including sparse computations similar to the one we are concerned with, see e.g. [10].…”

Section: Acceleration With Graphics Processorsmentioning

confidence: 99%

Optimized analysis of isotropic high-nuclearity spin clusters with GPU acceleration

Daviña

Ramos

Román

2016

Computer Physics Communications

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The numerical simulation of molecular clusters formed by a finite number of exchange-coupled paramagnetic centers is very relevant for many applications, modeling systems between molecules and extended solids. In the context of realistic scenarios, many centers need to be considered, and thus the required computational effort grows very fast. In a previous work [E. Ramos et al., Comput. Phys. Commun. 181 (2010)], a set of parallel programs were presented with standard message-passing parallelization (MPI) for both anisotropic and isotropic systems. In this work, we have further developed the code for isotropic models. On one hand, the computational cost has been significantly reduced by avoiding some of the matrix diagonalizations, corresponding to blocks with negligible contribution for the particular configuration. On the other hand, we have extended the parallelization in order to exploit available graphics processing units (GPUs). The new MPI-GPU paradigm reduces the computational time by at least one additional order of magnitude and enables the resolution of larger problems.

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“…In recent times, we are seeing many authors that are using GPUs in many contexts, including sparse computations similar to the one we are concerned with, see e.g. [10].…”

Section: Acceleration With Graphics Processorsmentioning

confidence: 99%

Optimized analysis of isotropic high-nuclearity spin clusters with GPU acceleration

Daviña

Ramos

Román

2016

Computer Physics Communications

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“…For seismic damage simulation of highfidelity models, GPUs can be used to accelerate many of the matrix calculations in a finite element program, such as solutions of systems of equations and eigenvalue problems [24][25] . For the seismic damage simulation of a large number of moderate-fidelity models, Lu et al [18] used a standalone computer equipped with a GPU to perform time history analysis (THA) using the MCS models and obtained a speedup of 39 times over the same simulation utilizing a non-GPU computer of the same price.…”

Section: Introductionmentioning

confidence: 99%

A computational framework for regional seismic simulation of buildings with multiple fidelity models

Law

2016

Advances in Engineering Software

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A comprehensive study of popular eigenvalue methods employed for quantum calculation of energy eigenstates in nanostructures using GPUs

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Accelerating atomistic calculations of quantum energy eigenstates on graphic cards

Cited by 6 publications

References 22 publications

Optimized analysis of isotropic high-nuclearity spin clusters with GPU acceleration

Optimized analysis of isotropic high-nuclearity spin clusters with GPU acceleration

A computational framework for regional seismic simulation of buildings with multiple fidelity models

A comprehensive study of popular eigenvalue methods employed for quantum calculation of energy eigenstates in nanostructures using GPUs

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