Fast calculation of DNMR spectra on CUDA‐enabled graphics card

Szalay, Zsófia; Rohonczy, János

doi:10.1002/jcc.21706

Cited by 4 publications

(1 citation statement)

References 20 publications

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“…The simulation system was set up in three steps: First, Packmol was used to obtain a statistical distribution of the coarse-grained molecules in a bulk electrolyte simulation cell. After a 0.02 ns equilibration run in the NVE ensemble, followed by a 0.02 ns NVT simulation at 300 K, the density of the bulk electrolyte was adjusted by a 2 ns NPT simulation at 300 K and 1.0 bar using the Nosé–Hoover thermostat/barostat.…”

Section: Computational Detailsmentioning

confidence: 99%

Electrical Double Layer Capacitance of Curved Graphite Electrodes

et al. 2020

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To improve the understanding of the relation between electrode curvature and energy storage mechanisms, a systematic investigation of the correlation between convex and concave electrode surfaces and the differential capacitance of an electrochemical double layer capacitor using molecular dynamics simulations is presented. Each electrode consists of three layers of curved graphene sheets with a convex and concave surface to which the constant potential method was applied. The differential capacitance shows a fluctuating behavior with respect to the curvature radius of the convex and concave areas of the electrode. The reasons identified for this are differences in the geometric arrangement and solvation of the adsorbed ions as well as a steric hindrance prohibiting further charge accumulation. Since the total differential capacitance is calculated as a weighted average of contributions from concave and convex surfaces, the influence of individual curvatures on the total capacitance is significantly reduced for the total electrode surface.

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Section: Computational Detailsmentioning

confidence: 99%

Electrical Double Layer Capacitance of Curved Graphite Electrodes

et al. 2020

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GPU‐accelerated computation of electron transfer

et al. 2012

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Electron transfer is a fundamental process that can be studied with the help of computer simulation. The underlying quantum mechanical description renders the problem a computationally intensive application. In this study, we probe the graphics processing unit (GPU) for suitability to this type of problem. Time-critical components are identified via profiling of an existing implementation and several different variants are tested involving the GPU at increasing levels of abstraction. A publicly available library supporting basic linear algebra operations on the GPU turns out to accelerate the computation approximately 50-fold with minor dependence on actual problem size. The performance gain does not compromise numerical accuracy and is of significant value for practical purposes.

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Discrete Molecular Dynamics and NMR Line Shape Effects. Intramolecular Exchange

Szymański

Bernatowicz

2018

Classical and Quantum Molecular Dynamics in NMR Spectra

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Fast calculation of DNMR spectra on CUDA‐enabled graphics card

Cited by 4 publications

References 20 publications

Electrical Double Layer Capacitance of Curved Graphite Electrodes

Electrical Double Layer Capacitance of Curved Graphite Electrodes

GPU‐accelerated computation of electron transfer

Discrete Molecular Dynamics and NMR Line Shape Effects. Intramolecular Exchange

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