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Electron transport in real time from first-principles

机译：从第一原理实时电子运输

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摘要

While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory (DFT), in recent years a few time-dependent approaches to transport have started to emerge. Among these, the driven Liouville-von Neumann equation [C. G. Sanchez et al., J. Chem. Phys. 124, 214708 (2006)] is a simple and appealing route relying on a tunable rate parameter, which has been explored in the context of semi-empirical methods. In the present study, we adapt this formulation to a density functional theory framework and analyze its performance. In particular, it is implemented in an efficient all-electron DFT code with Gaussian basis functions, suitable for quantum-dynamics simulations of large molecular systems. At variance with the case of the tight-binding calculations reported in the literature, we find that now the initial perturbation to drive the system out of equilibrium plays a fundamental role in the stability of the electron dynamics. The equation of motion used in previous tight-binding implementations with massive electrodes has to be modified to produce a stable and unidirectional current during time propagation in time-dependent DFT simulations using much smaller leads. Moreover, we propose a procedure to get rid of the dependence of the current-voltage curves on the rate parameter. This method is employed to obtain the current-voltage characteristic of saturated and unsaturated hydrocarbons of different lengths, with very promising prospects. Published by AIP Publishing.
机译：虽然绝大多数的计算报告了分子电导一直基于静态非平衡格林函数形式主义与密度泛函理论（DFT）相结合，在近几年的几个时间相关的方法来运输已经开始出现。在这些中，从动刘维-冯·诺依曼方程[C. G. Sanchez等人，J。化学式物理。 124，214708（2006）]是一个简单的和有吸引力的路线依靠可调速率参数，该参数已经在半经验方法的上下文中被探索。在本研究中，我们适应这种制剂给密度泛函理论框架和分析其性能。特别是，它以有效的实现全电子与斯基函数，适用于大分子系统的量子动力学模拟DFT码。在与紧束缚计算的情况下，差异文献报道，我们发现，现在的初始扰动驱动系统进行平衡起着电子动态稳定的基础性作用。在以前的紧密结合实现使用海量电极运动方程必须被修改，使用更小的动态依赖于时间的DFT模拟时间传播期间产生稳定的和单向电流。此外，我们提出了一个方法来摆脱对速度参数的电流 - 电压曲线的依赖。采用这种方法，得到具有不同长度的饱和和不饱和烃的电流 - 电压特性，具有非常有希望的前景。通过AIP发布发布。

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  • 来源
    《The Journal of Chemical Physics》 |2017年第1期|共10页
  • 作者

    Morzan Uriel N.; Ramirez Francisco F.; Gonzalez Lebrero Mariano C.; Scherlisa Damian A.;

  • 作者单位

    Univ Buenos Aires Dept Quim Inorgan Analit &

    Quim Fis INQUIMAE Fac Ciencias Exactas &

    Nat Ciudad Univ Pab 2 C1428EHA Buenos Aires DF Argentina;

    Univ Buenos Aires Dept Quim Inorgan Analit &

    Quim Fis INQUIMAE Fac Ciencias Exactas &

    Nat Ciudad Univ Pab 2 C1428EHA Buenos Aires DF Argentina;

    Univ Buenos Aires Dept Quim Inorgan Analit &

    Quim Fis INQUIMAE Fac Ciencias Exactas &

    Nat Ciudad Univ Pab 2 C1428EHA Buenos Aires DF Argentina;

    Univ Buenos Aires Dept Quim Inorgan Analit &

    Quim Fis INQUIMAE Fac Ciencias Exactas &

    Nat Ciudad Univ Pab 2 C1428EHA Buenos Aires DF Argentina;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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