基于GW准粒子方法参数化的精确交换泛函
Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization
摘要：
我们使用完全自洽的GW计算金刚石和碳化硅重新参数化的Heyd-Scuseria-Ernzerhof确切的交换密度泛函用于能带结构计算的半导体和绝缘体。我们表明，因此修改后的功能是能够计算的能带结构的体硅，锗，砷化镓，碲化镉具有良好的定量精度在一个显着降低计算成本相比，GW方法。我们讨论了这种功能在低维计算单层六方BN和MoS $_{2}$的能带结构的局限性，并通过证明，在单壁碳纳米管的曲率引起的带隙的直径缩放仍然是物理上不正确的使用我们的功能，我们认为可能的补救措施，这个问题。
英文摘要：
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that the thus modified functional is able to calculate the band structure of bulk Si, Ge, GaAs, and CdTe with good quantitative accuracy at a significantly reduced computational cost as compared to GW methods. We discuss the limitations of this functional in low-dimensions by calculating the band structures of single-layer hexagonal BN and MoS$_{2}$, and by demonstrating that the diameter scaling of curvature induced band gaps in single-walled carbon nanotubes is still physically incorrect using our functional; we consider possible remedies to this problem.
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