ZStar：用于极化、Born有效电荷、介电响应以及红外和拉曼光谱计算的自动化工具包

中文摘要 AI 辅助

Born有效电荷（BEC）将原子位移与极化联系起来，连接了晶格振动与介电响应和红外活性。我们提出了ZStar，一个开源的Python工具包，可自动化计算极化、BEC、声子、静态和频率依赖的介电响应以及红外和拉曼光谱。ZStar通过一个涵盖输入准备、执行和响应分析的集成工作流，支持所有维度的计算，包括体相晶体、二维材料、一维结构和分子。Berry相极化和实空间偶极子分别描述了沿周期方向和开放方向的响应。我们统一的、对称适应的有限位移框架从相同的计算中共同确定BEC和区中心力常数，提高了计算效率，同时保持了数值精度。在ABACUS+PYATB路线中重用电子哈密顿量，使得无需额外的自洽计算即可进行拉曼计算。可复现的示例和打包的智能体技能支持常规和智能体辅助使用。ZStar使得在所有维度上高效、自动化地探索极化、BEC、介电响应和振动光谱成为可能。

英文摘要

Born effective charges (BEC) link atomic displacements to polarization, connecting lattice vibrations to dielectric response and infrared activity. We present ZStar, an open-source Python toolkit that automates calculations of polarization, BEC, phonons, static and frequency-dependent dielectric response, and infrared and Raman spectra. ZStar supports calculations across all dimensionalities, including bulk crystals, two-dimensional materials, one-dimensional structures, and molecules, through an integrated workflow spanning input preparation, execution, and response analysis. Berry-phase polarization and real-space dipoles describe responses along periodic and open directions, respectively. Our unified, symmetry-adapted finite-displacement framework jointly determines BEC and zone-center force constants from the same calculations, improving computational efficiency while preserving numerical accuracy. Reusing the electronic Hamiltonian in the ABACUS+PYATB route enables Raman calculations without additional self-consistent calculations. Reproducible examples and a packaged agent skill support conventional and agent-assisted use. ZStar enables efficient, automated exploration of polarization, BEC, dielectric response, and vibrational spectra across all dimensionalities.

发表机构

• Institute of Artificial Intelligence, Hefei Comprehensive National Science Center（合肥综合性国家科学中心人工智能研究院）
• CAS Key Laboratory of Quantum Information, University of Science and Technology of China（中国科学技术大学量子信息重点实验室）
• Hefei National Laboratory, University of Science and Technology of China（中国科学技术大学合肥国家实验室）

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