The macroscopic behaviors of materials are determined by interactions that occur at multiple lengths and time scales. Depending on the application, describing, predicting, and understanding these behaviors require models that rely on insights from electronic and atomic scales. In such cases, classical simplified approximations at those scales are insufficient, and quantum-based modeling is required. In this paper, we study how quantum effects can modify the mechanical properties of systems relevant to materials engineering. We base our study on a high-fidelity modeling framework that combines two computationally efficient models rooted in quantum first principles: Density Functional Tight Binding (DFTB) and many-body dispersion (MBD). The MBD model is applied to accurately describe non-covalent van der Waals interactions. Through various benchmark applications, we demonstrate the capabilities of this framework and the limitations of simplified modeling. We provide an open-source repository containing all codes, datasets, and examples presented in this work. This repository serves as a practical toolkit that we hope will support the development of future research in effective large-scale and multiscale modeling with quantum-mechanical fidelity.

翻译：材料的宏观行为由多长度和时间尺度上的相互作用决定。针对不同应用场景，描述、预测和理解这些行为需要依赖电子和原子尺度洞察的模型。在此类情况下，经典简化近似方法已不足以应对，必须采用基于量子理论的建模方法。本文研究了量子效应对材料工程相关体系力学性能的调控机制。我们基于高保真建模框架展开研究，该框架融合了两种根植于量子第一性原理且计算高效的模型：密度泛函紧束缚（DFTB）和多体色散（MBD）。其中MBD模型用于精确描述非共价范德华相互作用。通过多项基准应用测试，我们验证了该框架的能力以及简化建模的局限性。我们提供了包含本文所有代码、数据集和示例的开源存储库，该存储库可作为实用工具包，有望为未来开展具有量子力学保真度的高效大规模及多尺度建模研究提供支撑。