PAOFLOW：用于材料从头算电子、输运和拓扑性质的自动化套件

中文摘要 AI 辅助

高通量第一性原理性质计算常常受到昂贵的后处理和密集的布里渊区采样的限制，阻碍了大型、内部一致的材料性质数据集的创建，并限制了人工智能驱动的发现工作流程。赝原子轨道（PAO）哈密顿量提供了第一性原理电子结构的精确紧束缚表示，使得能够以可忽略的成本计算广泛的电子、光学、拓扑和输运性质，从而支持可扩展的训练质量数据生成和AI就绪的数据基础设施。在本工作中，我们介绍了PAOFLOW 3.0——一个开源的Python套件，它自动化了从使用Quantum ESPRESSO或VASP进行的平面波密度泛函理论计算中构建和分析PAO哈密顿量的过程。所得的哈密顿量使得高效的电子结构插值、费米面分析、光学和介电响应、输运系数、贝里相位和拓扑量、量子输运以及其他材料性质的计算成为可能。与之前的版本相比，PAOFLOW 3.0通过引入内部投影以支持VASP计算、使用ACBN0和eACBN0方法获得的自洽Hubbard U和V修正、生成环境依赖的Slater-Koster紧束缚模型、Landauer-Büttiker量子输运以及使用集成的PySKEAF模块计算量子振荡，大幅扩展了软件包的范围。本文介绍了理论基础和软件架构，并附有代表性的计算示例，以展示该软件包当前的能力。

英文摘要

High-throughput first-principles property calculations are often constrained by costly post-processing and dense Brillouin-zone sampling, impeding the creation of large, internally consistent materials-property datasets and limiting AI-driven discovery workflows. Pseudo-atomic-orbital (PAO) Hamiltonians provide an exact tight-binding representation of first-principles electronic structure that enables the calculation of a wide range of electronic, optical, topological, and transport properties at negligible cost, thereby supporting scalable generation of training-quality data and AI-ready data infrastructures. In this work, we present PAOFLOW 3.0 -- an open-source Python suite that automates the construction and analysis of PAO Hamiltonians from plane-wave density functional theory calculations performed with either Quantum ESPRESSO or VASP. The resulting Hamiltonians enable efficient electronic structure interpolation, Fermi surface analysis, optical and dielectric response, transport coefficients, Berry phase and topological quantities, quantum transport, and other materials properties. Compared with previous releases, PAOFLOW 3.0 substantially extends the scope of the package through the introduction of internal projections enabling support for VASP calculations, self-consistent Hubbard U and V corrections obtained using ACBN0 and eACBN0 methods, generation of environment-dependent Slater-Koster tight-binding models, Landauer--BÃŒttiker quantum transport, and calculation of quantum oscillations using the integrated PySKEAF module. The theoretical foundations and the software architecture are presented together with representative calculations illustrating the current capabilities of the package.

发表机构

• Empa, Swiss Federal Laboratories for Materials Science and Technology（瑞士联邦材料科技研究所）
• Zernike Institute for Advanced Materials, University of Groningen（格罗宁根大学泽尔尼克先进材料研究所）
• Department of Physics, University of North Texas（北德克萨斯大学物理系）
• Escola de Engenharia de Lorena - DEMAR, Universidade de São Paulo（圣保罗大学洛雷纳工程学院-DEMAR）
• Department of Physical Science, Sherubtse College, Royal University of Bhutan（不丹皇家大学舍布特塞学院物理科学系）
• Consiglio Nazionale delle Ricerche (CNR) — Istituto di Scienze e Tecnologie Chimiche “Giulio Natta” (SCITEC)（意大利国家研究委员会“朱利奥·纳塔”化学科学与技术研究所）

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