多模经典分层福克-普朗克方程方法用于分子振动：模拟二维光谱
A Multimode Classical Hierarchical Fokker-Planck Equations Approach to Molecular Vibrations: Simulating Two-Dimensional Spectra
AI总结：
本文提出基于经典分层福克-普朗克方程的程序，用于模拟液态水内分子振动的二维相关光谱。
摘要：
多模布朗模型与非线性系统-环境耦合提供了一个灵活的框架，用于研究在凝聚相分子系统中的内分子和分子间振动模式。该方法允许我们计算分子振动的线性和非线性光谱，并检查热效应，如非谐性、能量弛豫和退相位，这些效应在光谱峰形中有所反映。在本研究中，我们提出了一种基于经典分层福克-普朗克方程的计算机程序，用于处理分子液体的三种振动模式。开发此代码的主要目的是模拟液态水内分子模式的二维相关光谱。[R. Hoshino和Y. Tanimura，J. Chem. Phys. 162，044105 (2025)]。该代码进一步优化了网格选择和数值积分程序，以适应图形处理单元（GPU）。作为演示，我们将此设置应用于模拟三种相互作用的模式，代表水中的分子间振动，并计算由此产生的二维太赫兹-拉曼信号。该代码和示例程序可在补充材料中找到。
英文摘要：
The multimode Brownian model with nonlinear system-bath coupling offers a flexible framework for studying both intra- and intermolecular vibrational modes in condensed-phase molecular systems. This approach allows us to calculate linear and nonlinear spectra of molecular vibrations and to examine thermal effects-such as anharmonicity, energy relaxation, and dephasing-as reflected in the spectral peak profiles. In this study, we present a computer program based on classical hierarchical Fokker-Planck equations applied to three vibrational modes of a molecular liquid. The primary objective of developing this code was to simulate the two-dimensional correlation spectrum of the intramolecular modes of liquid water. [R. Hoshino and Y. Tanimura, J. Chem. Phys. 162, 044105 (2025)]. The code has been further refined to optimize grid selection and numerical integration routines for graphics processing units (GPUs). As a demonstration, we apply this setup to simulate three interacting modes representing intermolecular vibrations in water, and calculate the resulting two-dimensional terahertz-Raman signals. The code and example routines are available in the supplementary material.
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