材料原子系统多尺度耦合建模及算法设计

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材料原子系统多标准耦合建模及算法设计

摘要

材料科学是一个历史悠久、经典的学科，其探究对象是材料的结构、性能及其应用。材料原子系统涉及的问题不仅在于简易的原子、分子的性质，更涉及多标准的模拟方法。本文旨在提出一种，将原子、分子体系的多标准问题进行统一的耦合处理。

起首，对传统的多标准方法进行了总结和比较，阐述了多标准模型中各层次的理论基础和应用方法，即从电子结构、分子结构、大分子结构到宏观材料起始阶段，通过级联建立各层次之间的干系。其次，针对传统方法在建模、计算效率、准确度与自由度控制等方面存在的问题，提出了基于无标准变量的多标准方法及其扩展形式——基于机器进修的多标准模型，有效提升了模拟计算的准确度与计算效率。最后，以动态多标准模拟算法为例，详尽阐述了该算法在材料原子系统的动力学探究中的应用及实现过程，能够在大规模计算和高效精确的分析之间找到平衡点。

关键词：材料原子系统；多标准；耦合建模；算法设计；机器进修；动态多标准模拟

Abstract

Material science is a classic discipline with a long history. Its research object is the structure, performance, and application of materials. The problems involved in the material atomic system are not only in the properties of simple atoms and molecules but also in the multiscale simulation methods. This paper aims to propose a

multiscale coupling model and algorithm design for the material atomic system to unify the multiscale problems of the atomic and molecular systems.

Firstly, this paper summarized and compared the traditional multiscale methods and elaborated the theoretical basis and application methods at each level, from electronic structure, molecular structure, macromolecular structure to the initial stage of macroscopic materials, to establish the relationship between various levels through cascade. Secondly, based on the modelling, computational efficiency, accuracy and degrees of freedom control problems of traditional methods, this paper proposed an unscaled variable-based multiscale method and its extended form-machine learning-based multiscale model, which effectively improved the accuracy and computational efficiency of simulation calculation. Finally, taking the dynamic multiscale simulation algorithm as an example, the application and implementation process of the algorithm in the dynamics research of the material atomic system were elaborated in detail, which can find a balance between large-scale calculation and high-efficiency and accurate analysis.

Keywords: material atomic system; multiscale; coupling model; algorithm design; machine learning; dynamic multiscale simulation。

Dynamic multiscale simulation is an effective approach for studying the dynamics of material atomic systems. The multiscale coupling model is an essential component of this approach, which allows us to study the dynamics of materials across multiple length and