量子输运计算：一种基于投影缀加波方法并采用平面波基组的有效介质理论
Quantum transport calculations: An effective medium theory based on the projector augmented wave method with the plane-wave basis
AI总结：
本文提出在 VASP 中以平面波 PAW 实现的 EMT-PW 有效介质理论，用三种方式推导透射系数，并通过与 NanoDCAL 的 NEGF-DFT 结果对比验证其纳米器件输运分析能力。
摘要：
我们提出一种基于密度泛函理论的有效介质理论，该理论在 VASP 中通过采用平面波基组的 PAW 方法实现。透射系数通过三种互补途径导出：电流密度关系 J=nqv、场算符方法以及非平衡 Green 函数形式。对于周期和非周期边界条件，我们将使用 EMT-PW 计算的透射系数与 NEGF-DFT 的结果进行比较；后者基于 NanoDCAL 软件包，并采用原子轨道线性组合（LCAO）基组。观察到的微小差异归因于基组、赝势以及引线区域处理方式的不同。值得注意的是，EMT-PW 框架避免了非平衡输运理论中常见的过完备问题，并允许将总透射系数分解为各个本征态的贡献。此外，当与有效栅极模型结合时，EMT-PW 被证明是分析施加栅极电压下纳米器件电流特性的有力工具。通过利用本征态中的单电子波函数，该方法为在二次量子化框架内探索电子的量子统计和电流量子关联提供了坚实基础。
英文摘要：
We present an effective medium theory based on density functional theory that is implemented in VASP using the PAW method with a plane wave basis set. The transmission coefficient is derived through three complementary approaches: the current density relation J=nqv, the field operator method, and the nonquilibrium Green's function formalism. We compare transmission coefficients calculated using EMT-PW with results from NEGF-DFT, based on the NanoDCAL package utilizing a linear combination of atomic orbitals (LCAO) basis set, for both periodic and nonperiodic boundary conditions. The minor discrepancies observed are attributed to differences in basis sets, pseudopotentials, and the treatment of lead regions. Notably, the EMT-PW framework avoids the common issue of overcompleteness encountered in non-equilibrium transport theories and allows for the decomposition of the total transmission coefficient into contributions from individual eigenstates. Furthermore, when combined with an effective gate model, EMT-PW is shown to be a powerful tool for analyzing current characteristics in nanodevices under applied gate voltages. By leveraging one-electron wavefunctions in eigenstates, this method provides a robust foundation for exploring the quantum statistics of electrons and current quantum correlations within the second quantization framework.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
