交换关联矢势对开壳层原子载流单粒子态能量的影响
Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential
摘要：
利用电流-密度泛函理论微扰计算了载流态开壳层原子的单粒子能量。我们关注最高的占据能量，因为它的负能量原则上是确切的电离能。对各种不同的密度泛函和计算方案进行了相互比较和实验比较。当原子在载流状态下制备时，发现与电流相关的交换相关泛函略微降低载流轨道的单粒子能量，与使用标准（电流无关）密度泛函计算相同系统相比。因此，交换相关函数中的电流依赖项提供了载流状态的额外稳定性。
英文摘要：
Current-density-functional theory is used to perturbatively calculate single-particle energies of open-shell atoms prepared in a current-carrying state. We focus on the highest occupied such energy, because its negative is, in principle, the exact ionization energy. A variety of different density functionals and calculational schemes are compared with each other and experiment. When the atom is prepared in a current-carrying state, a current-dependent exchange-correlation functional is found to slightly lower the single-particle energy of the current-carrying orbital, as compared to a calculation using standard (current independent) density functionals for the same system. The current-dependent terms in the exchange-correlation functional thus provide additional stabilization of the current-carrying state.
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