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具有谱轮廓精度的线性标度自洽场理论

Linear Scaling Self-Consistent Field Theory with Spectral Contour Accuracy.

作者信息

Vigil Daniel L, García-Cervera Carlos J, Delaney Kris T, Fredrickson Glenn H

机构信息

Department of Chemical Engineering, University of California, Santa Barbara, California 93106, United States.

Department of Mathematics, University of California, Santa Barbara, California 93106, United States.

出版信息

ACS Macro Lett. 2019 Nov 19;8(11):1402-1406. doi: 10.1021/acsmacrolett.9b00632. Epub 2019 Oct 7.

Abstract

We present a new methodology for polymer self-consistent field theory (SCFT) that has spectral accuracy in the contour dimension while retaining linear scaling of computational effort with system size. In contrast, traditional linear-scaling algorithms only have polynomial order accuracy. The improved accuracy allows for faster simulations and lower memory costs compared to traditional algorithms. The new spectral methods are enabled by converting from an auxiliary field representation to a recently developed "polymer coherent states" framework.

摘要

我们提出了一种用于聚合物自洽场理论(SCFT)的新方法,该方法在轮廓维度上具有谱精度,同时保持计算量与系统大小的线性缩放关系。相比之下,传统的线性缩放算法仅具有多项式阶精度。与传统算法相比,提高的精度允许更快的模拟和更低的内存成本。新的谱方法是通过从辅助场表示转换到最近开发的“聚合物相干态”框架来实现的。

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