论文标题
在原子非平衡绿色的功能实现中，模式空间兼容的非弹性散射
Mode-space-compatible inelastic scattering in atomistic nonequilibrium Green's function implementations
论文作者
论文摘要
当包括声子上的无弹性散射时，通常使用非平衡绿色功能（NEGF）方法预测原子上解决的纳米版本中的运输，并产生巨大的数值载荷。为了减轻这种负载，这项工作扩展了参考文献的原子模式空间方法。 [1]在硅纳米线中包括光学声子和声音声子上的非弹性散射。这项工作还包括使用kramers-kronig关系减少的基础表示中智障散射自我能力的实际部分的确切计算。在智障散射自我能源的实际部分中，kramers-kronig的关系包括散射的影响。与原始表示的结果几乎是完美的一致性，而矩阵等级的降低超过97％。显示了超过200美元$ $ $的时间改进，并且显示了超过7 $ \ times $的峰值存储器的减少。这允许在原子解析的纳米线上散布在声子上的电子传输溶液，其横截面大于5 nm $ \ times $ 5 nm。
The nonequilibrium Green's function (NEGF) method is often used to predict transport in atomistically resolved nanodevices and yields an immense numerical load when inelastic scattering on phonons is included. To ease this load, this work extends the atomistic mode space approach of Ref. [1] to include inelastic scattering on optical and acoustic phonons in silicon nanowires. This work also includes the exact calculation of the real part of retarded scattering self-energies in the reduced basis representation using the Kramers-Kronig relations. The inclusion of the Kramers-Kronig relation for the real part of the retarded scattering self-energy increases the impact of scattering. Virtually perfect agreement with results of the original representation is achieved with matrix rank reductions of more than 97%. Time-to-solution improvements of more than 200$\times$ and peak memory reductions of more than 7$\times$ are shown. This allows for the solution of electron transport scattered on phonons in atomically resolved nanowires with cross-sections larger than 5 nm $\times$ 5 nm.
