Quantum-informed simulations for mechanics of materials: DFTB+MBD framework
<|reference_start|>Quantum-informed simulations for mechanics of materials: DFTB+MBD framework: 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.<|reference_end|>
@article{shen2024quantum-informed,
    title={Quantum-informed simulations for mechanics of materials: DFTB+MBD
  framework},
    author={Zhaoxiang Shen (1), Ra'ul I. Sosa (2), St'ephane P.A. Bordas (1),
  Alexandre Tkatchenko (2), Jakub Lengiewicz (1 and 3) ((1) Department of
  Engineering, Faculty of Science, Technology and Medicine, University of
  Luxembourg, (2) Department of Physics and Materials Science, University of
  Luxembourg, (3) Institute of Fundamental Technological Research, Polish
  Academy of Sciences)},
    journal={arXiv preprint arXiv:2404.04216},
    year={2024},
    archivePrefix={arXiv},
    eprint={2404.04216},
    primaryClass={cs.CE physics.comp-ph quant-ph}
}