Fast calculation of retarded potentials in multi-domain TDDFT

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2025-10-10 DOI:10.1016/j.cpc.2025.109896

Matan Shapira , Vitaliy Lomakin , Amir Boag , Amir Natan

引用次数: 0

Abstract

A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron density is considered to be spatially separable, which is suitable for systems that include several molecules or nano-particles. The formulation is based on splitting the domain of interest into sub-domains and calculating the time dependent retarded potentials from each sub-domain separately. The computation is further accelerated by using the fast Fourier transform and parallelization. We demonstrate this approach by solving the orbitals' dynamics in systems of two molecules at varied distances. We first show that for small distances we get exactly the results that are expected from non-retarded potentials and then demonstrate that for large distances between sub-domains we obtain substantial retardation effects.

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多域TDDFT中延迟电位的快速计算

在实时时变密度泛函理论（RT-TDDFT）的背景下，提出了时变电子密度产生的电磁延迟势的有效计算公式。电子密度被认为是空间可分离的，这适用于包含多个分子或纳米粒子的系统。该公式基于将感兴趣的域划分为子域，并分别计算每个子域的时间相关延迟势。利用快速傅里叶变换和并行化进一步加快了计算速度。我们通过求解两个分子在不同距离上的系统的轨道动力学来证明这种方法。我们首先证明，对于小距离，我们得到的结果完全符合预期的非延迟电位，然后证明，对于子域之间的大距离，我们获得了实质性的延迟效应。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.