含时准粒子的精确密度泛函势
Exact density-functional potentials for time-dependent quasiparticles
摘要：
我们计算精确的Kohn-Sham势描述，在含时密度泛函理论，电子准粒子波包的非零晶体动量添加到基态模型半导体的传播。观察到的潜在的电荷密度，在空间和时间上有一个高度非本地的功能依赖，从而产生的功能完全缺乏本地或绝热近似。Kohn-Sham电场的非平衡部分对局部电流和电荷密度的依赖性被确定为正确的Kohn-Sham泛函的关键元素。
英文摘要：
We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wavepacket of non-zero 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 non-equilibrium 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.
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