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首页> 外文期刊>Journal of theoretical & computational chemistry >Nearly linear scalability of time-dependent discrete variable representation (TDDVR) method for the dynamics of multi-surface multi-mode hamiltonian
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Nearly linear scalability of time-dependent discrete variable representation (TDDVR) method for the dynamics of multi-surface multi-mode hamiltonian

机译：多表面多模哈密尔顿动力学的时变离散变量表示法（TDDVR）的近线性可伸缩性

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Time-Dependent Discrete Variable Representation (TDDVR) method was implemented by involving ?classical? trajectories on each degrees of freedom (DOF) for the dynamics of multi-surface multi-mode Hamiltonian. The major focus of this article is to explore the efficiency of the serial and parallelized TDDVR algorithm for relatively large dimensional quantum dynamics in presence of non-adiabaticity among the electronic states. As a model system, the complex photoelectron spectra and non-radiative decay dynamics of trifluoroacetonitrile radical cation (CF_3CN~+) are theoretically simulated with the aid of such parallelized algorithm, where the five lowest electronic states (X~2E, A~2A_1, B~2A_2, C~2A_1, and D~2E) of the Hamiltonian are interconnected through several conical intersections in the vicinity of Frank-Condon region with twelve (12) active vibrational modes. The Jahn-Teller splitting of the X~2E and D~2E states makes the coupled five-surface system to a more challenging quantum dynamical seven-surface twelve-mode model. The results obtained from the TDDVR approach show very good agreement with the profiles of both Multi Configuration Time-Dependent Hartree (MCTDH) methodology and experimental technique, where its' sequencial and parallelized algorithm depict closely linear scalability with the increasing number of basis set vis-a-vis DOFs.
机译：时变离散变量表示（TDDVR）方法是通过涉及“经典”实现的。多表面多模哈密顿动力学的每个自由度（DOF）上的轨迹。本文的主要重点是探讨在电子状态之间存在非绝热性的情况下，相对较大尺寸的量子动力学的串行和并行TDDVR算法的效率。作为模型系统，借助这种并行化算法，从理论上模拟了三氟乙腈自由基阳离子（CF_3CN〜+）的复杂光电子能谱和非辐射衰减动力学，其中五个最低电子态（X〜2E，A〜2A_1，哈密​​顿量的B〜2A_2，C〜2A_1和D〜2E）通过Frank-Condon区域附近具有十二个（12）主动振动模式的几个圆锥形交叉点相互连接。 X〜2E和D〜2E态的Jahn-Teller分裂使耦合的五表面系统成为更具挑战性的量子动力学七表面十二模式模型。从TDDVR方法获得的结果表明，与多重配置时变哈特里（MCTDH）方法论和实验技术的配置文件非常吻合，其顺序和并行算法描绘了线性扩展性，随着基础集数量的增加，相对自由度。

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