论文标题
多空间激发作为非平衡量子传输的Landauer图片的替代
Multi-space excitation as an alternative to the Landauer picture for non-equilibrium quantum transport
论文作者
论文摘要
尽管Landauer的观点构成了了解纳米级电子运输的现代基础，并实现了非平衡绿色功能（NEGF）形式主义的第一原理实施，但寻求替代图像可能对量子运输过程的基本理解和实际计算是有益的。在此，开发了一幅微型人道图片，该图将有限的偏置量子传输过程映射到漏极到源或多电极光学激发时，开发了多个空间约束搜索密度功能理论（MS-DFT）形式上的正式主义，用于第一原理电子结构和量子运输计算。对苯二硫代单分子连接的MS-DFT计算，显示MS-DFT和标准DFT-NEGF计算实际上会产生等效的电子和传输数据。重要的是，显示了MS-DFT内“非平衡总能量”的变异收敛性，这在纳米级设备的操作研究中应该具有重要意义。建立可行的替代方案，是兰道者观点的可行替代方案，发达的形式主义应在下一代纳米版本的开发中提供有价值的原子信息。
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the non-equilibrium Green's function (NEGF) formalism, seeking an alternative picture could be beneficial for the fundamental understanding and practical calculations of quantum transport processes. Herein, introducing a micro-canonical picture that maps the finite-bias quantum transport process to a drain-to-source or multi-electrode optical excitation, the multi-space constrained-search density functional theory (MS-DFT) formalism for first-principles electronic structure and quantum transport calculations is developed. Performing MS-DFT calculations for the benzenedithiolate single-molecule junction, it is shown that MS-DFT and standard DFT-NEGF calculations produce practically equivalent electronic and transmission data. Importantly, the variational convergence of "non-equilibrium total energy" within MS-DFT is demonstrated, which should have significant implications for in operando studies of nanoscale devices. Establishing a viable alternative to the Landauer viewpoint, the developed formalism should provide valuable atomistic information in the development of next-generation nanodevices.
