Department of Physics, University of York and European Theoretical Spectroscopy Facility (ETSF), Heslington, York YO10 5DD, United Kingdom.
Phys Rev Lett. 2012 Jul 20;109(3):036402. doi: 10.1103/PhysRevLett.109.036402. Epub 2012 Jul 16.
We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wave packet of nonzero crystal momentum added to a ground-state model semiconductor. The potential is observed to have a highly nonlocal functional dependence on the charge density, in both space and time, giving rise to features entirely lacking in local or adiabatic approximations. The dependence of the nonequilibrium part of the Kohn-Sham electric field on the local current and charge density is identified as a key element of the correct Kohn-Sham functional.
我们计算了精确的 Kohn-Sham 势,该势描述了在含时密度泛函理论中,向基态模型半导体中添加具有非零晶体动量的电子准粒子波包的传播。该势在空间和时间上对电荷密度具有高度非局部的函数依赖性,从而产生了完全缺乏局部或绝热近似的特征。非平衡部分的 Kohn-Sham 电场对局部电流和电荷密度的依赖性被确定为正确的 Kohn-Sham 泛函的关键要素。