Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method.,Journal of Chemical Theory and Computation

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Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method.
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-02-19 , DOI: 10.1021/acs.jctc.9b01268
Nana Komoto ₁ , Takeshi Yoshikawa ₂ , Yoshifumi Nishimura ₂ , Hiromi Nakai _{1,

2,

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Affiliation

In this study, divide-and-conquer (DC) based density-functional tight-binding (DFTB) and time-dependent density-functional tight-binding (TD-DFTB) methods were developed using long-range correction (LC), which resolved the underestimation of energy gaps between the highest occupied molecular orbital and lowest unoccupied molecular orbital. We implemented the LC term by the entrywise product for the effective utilization of the math kernel library. Test calculations of formaldehyde in explicit water molecules demonstrate the efficiency of the developed method. Furthermore, the DC-TD-LCDFTB method was applied to 2,2'-bipyridine-3,3'-diol (BP(OH)2), which exhibits excited-state intramolecular proton transfer in polar solvents.

中文翻译：

基于分而治之长距离校正密度泛函紧密结合方法的基态和激发态大规模分子动力学模拟。

在这项研究中，使用远程校正（LC）开发了基于分治法（DC）的密度功能紧密结合（DFTB）和时间依赖性密度功能紧密结合（TD-DFTB）方法。解决了最高占据分子轨道与最低未占据分子轨道之间的能隙低估问题。为了有效利用数学内核库，我们通过入门产品实现了LC术语。显式水分子中甲醛的测试计算证明了该方法的有效性。此外，将DC-TD-LCDFTB方法应用于2,2'-联吡啶-3,3'-二醇（BP（OH）2），该化合物在极性溶剂中表现出激发态的分子内质子转移。

更新日期：2020-02-19

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