Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method

Roland Mitric; Ute Werner; Matthias Wohlgemuth; Gotthard Seifert; Vlasta Bonacic-Koutecky

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Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method

机译：时变密度泛函紧绑定方法中的非绝热动力学

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A nonadiabatic molecular dynamics is implemented in the framework of the time-dependent density functional tight binding method (TDDFTB) combined with Tully’s stochastic surface hopping algorithm. The applicability of our method to complex molecular systems is illustrated on the example of the ultrafast excited state dynamics of microsolvated adenine. Our results demonstrate that in the presence of water, upon initial excitation to the S3 (π-π*) state at 260 nm, an ultrafast relaxation to the S1 state with a time constant of 16 fs is induced, followed by the radiationless decay to the ground state with a time constant of 200 fs.

机译：在与时间相关的密度泛函紧密结合方法（TDDFTB）与Tully的随机表面跳变算法相结合的框架内实现了非绝热分子动力学。微溶剂化腺嘌呤的超快激发态动力学实例说明了我们方法在复杂分子系统中的适用性。我们的结果表明，在水的存在下，在260 nm处初始激发至S3（π-π*）状态时，会诱导出时间常数为16 fs的S1状态超快弛豫，然后无辐射衰减至时间常数为200 fs的基态。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第45期|共6页
作者
Roland Mitric; Ute Werner; Matthias Wohlgemuth; Gotthard Seifert; Vlasta Bonacic-Koutecky;
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正文语种 eng
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Nonadiabatic Dynamics; Time-Dependent Density; TDDFTB;

机译：非绝热动力学;时变密度;TDDFTB;

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1. Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method [J] . Roland Mitric, Ute Werner, Matthias Wohlgemuth, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第45期

机译：时变密度泛函紧绑定方法中的非绝热动力学
2. Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method [J] . Fan G., Liu J., He G. Computational & theoretical chemistry . 2013,第Null期

机译：时变密度泛函紧密结合方法研究桥偶氮苯的非绝热动力学
3. Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications [J] . Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2020,第15a16期

机译：在时间依赖性密度功能紧密结合方法中的旋转翻转方法：理论和应用
4. Tight-binding electron-ion dynamics: a method for treating nonadiabatic processes and interactions with electromagnetic radiation [C] . J.S. Graves, R.E. Allen, Materials Research Society Symposium on tight-binding approach to computational materials science . 1998

机译：紧密结合电子离子动力学：一种处理非抗动过程和与电磁辐射相互作用的方法
5. Quantum mechanical molecular dynamics study of carbon nano-cluster formation and parameterization of the density-functional based tight -binding method. [D] . Zheng, Guishan. 2006

机译：碳纳米团簇形成的量子力学分子动力学研究和基于密度泛函的紧密结合方法的参数化。
6. Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method [O] . Guishan Zheng, Anders M. N. Niklasson, Martin Karplus -1

机译：使用密度泛函紧密结合方法耗散Born-Oppenheimer分子动力学的拉格朗日公式
7. Time-dependent density-functional tight-binding method with the third-order expansion of electron density. [O] . Nishimoto Yoshio 2015

机译：具有电子密度的三阶扩展的时变密度函数紧结合方法。

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method

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