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Massively parallel kinetic Monte Carlo simulations of charge carrier transport in organic semiconductors

机译:有机半导体中载流子传输的大规模并行动力学蒙特卡洛模拟

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摘要

A parallel, lattice based Kinetic Monte Carlo simulation is developed that runs on a GPGPU board and includes Coulomb like particle-particle interactions. The performance of this computationally expensive problem is improved by modifying the interaction potential due to nearby particle moves, instead of fully recalculating it. This modification is achieved by adding dipole correction terms that represent the particle move. Exact evaluation of these terms is guaranteed by representing all interactions as 32-bit floating numbers, where only the integers between -2(22) and 2(22) are used. We validate our method by modellingthe charge transport in disordered organic semiconductors, including Coulomb interactions between charges. Performance is mainly governed by the particle density in the simulation volume, and improves for increasing densities. Our method allows calculations on large volumes including particle-particle interactions, which is important in the field of organic semiconductors. (C) 2015 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
机译:开发了基于并行晶格的动力学蒙特卡洛仿真,该仿真在GPGPU板上运行,并包含类似库仑的粒子间相互作用。通过修改由于附近粒子移动引起的交互作用电位,而不是完全重新计算它,可以提高此计算昂贵问题的性能。通过添加代表粒子运动的偶极校正项来实现此修改。通过将所有交互表示为32位浮点数来保证对这些术语的精确评估,其中仅使用-2(22)和2(22)之间的整数。我们通过对无序有机半导体中的电荷传输建模,包括电荷之间的库仑相互作用,来验证我们的方法。性能主要取决于模拟体积中的粒子密度,并且随着密度的增加而提高。我们的方法可以进行包括粒子-粒子相互作用在内的大体积计算,这在有机半导体领域非常重要。 (C)2015作者。由Elsevier Inc.发布。这是CC BY许可(http://creativecommons.org/licenses/by/4.0/)下的开放获取文章。

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