fix uvt 与 fix pimd/uvt：用于恒电势恒温分子动力学的统一 LAMMPS 框架

中文摘要 AI 辅助

电化学界面的精确模拟需要同时处理恒电势条件、核量子效应以及充分的构型采样。在一个通用且高效的分子动力学（MD）框架内整合这些能力仍然具有挑战性。在本工作中，我们在 LAMMPS 中分别实现了用于恒电势经典分子动力学和路径积分分子动力学（PIMD）的 fix uvt 和 fix pimd/uvt。我们组织了类层次结构以重用 LAMMPS 现有的 Nosé-Hoover 链恒温器例程，并在 PIMD 积分器之间共享核传播例程。一个通用接口将这些积分器连接到提供势能对电子数导数的模型。我们提供了三个示例及配套输入命令，以指导用户进行恒电势经典 MD、恒温 PIMD 和恒电势 PIMD，涵盖解析模型、液态水以及由机器学习势描述的电化学界面。这项工作为包含核量子效应的大规模恒电势模拟提供了实用工具和指导。

英文摘要

Accurate simulations of electrochemical interfaces require the simultaneous treatment of constant-potential conditions, nuclear quantum effects, and sufficient configurational sampling. Integrating these capabilities within a general and efficient molecular dynamics (MD) framework remains challenging. In this work, we implement fix uvt and fix pimd/uvt in LAMMPS for constant-potential classical MD and path integral molecular dynamics (PIMD), respectively. We organize the class hierarchy to reuse LAMMPS's existing Nosé--Hoover chain thermostat routines and share nuclear propagation routines across PIMD integrators. A common interface connects these integrators to models that provide the electron-number derivative of the potential energy. We present three examples with accompanying input commands to guide users through constant-potential classical MD, thermostatted PIMD, and constant-potential PIMD, covering analytical models, liquid water, and electrochemical interfaces described by machine learning potentials. This work provides practical tools and guidance for large-scale constant-potential simulations incorporating nuclear quantum effects.

发表机构

• School of Materials Science and Engineering, Peking University（北京大学材料科学与工程学院）
• Department of Chemistry, Princeton University（普林斯顿大学化学系）

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