Extended Dissipaton Theory with Application to Adatom-Graphene Composite.

IF 5.5 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2025-04-13 DOI:10.1021/acs.jctc.5c00081

Yu Su,Yao Wang,Zi-Fan Zhu,Yuan Kong,Rui-Xue Xu,Xiao Zheng,YiJing Yan

引用次数: 0

Abstract

In this paper, we present the extended dissipaton theory, including the dissipaton-equation-of-motion formalism and the equivalent dissipaton-embedded quantum master equation. These are exact, non-Markovian, and nonperturbative theories, capable of handling not only linear but also quadratic environmental couplings. These scenarios are prevalent in a variety of strongly correlated electronic systems, including mesoscopic nanodevices and superconductors. As a demonstration, we apply the present theory to simulate the spectral functions of an adatom on a graphene substrate. We analyze the spectral peaks in the presence of the graphene substrate and compare them to those obtained in conventional metal environments. The adatom's spectral functions reveal intricate behaviors arising from the band structure of graphene.

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扩展耗散理论及其在原子-石墨烯复合材料中的应用。

在本文中，我们提出了扩展的耗散理论，包括耗散-运动方程的形式和等效的嵌入耗散的量子主方程。这些都是精确的、非马尔可夫的、非摄动的理论，不仅能够处理线性环境耦合，而且能够处理二次环境耦合。这些场景普遍存在于各种强相关的电子系统中，包括介观纳米器件和超导体。作为演示，我们应用该理论模拟了石墨烯衬底上原子的光谱函数。我们分析了石墨烯衬底存在下的光谱峰，并将其与传统金属环境中获得的光谱峰进行了比较。附原子的光谱函数揭示了石墨烯带结构引起的复杂行为。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.