绝热交换关联势近似在含时密度泛函理论中的应用
Prevalence of the adiabatic exchange-correlation potential approximation in time-dependent density functional theory
摘要：
含时（TD）密度泛函理论（TDDFT）承诺提供一个好的简单近似的交换相关（XC）势泛函（XCPF）的多体电子动力学的数值处理帐户。该理论通常适用于绝热XCPF近似，适用于缓慢变化的TD驱动场。随着这些场的频率和强度的增加，人们普遍认为，记忆效应开始起作用，绝热XCPF近似的合格性不可逆地恶化。然而，我们指出，当一个有限系统的电子在其基态逐渐暴露于一个非常高的频率，并最终超强均匀电场，绝热XCPF近似实际上是严格适用的。这一结果不仅有助于解释最近的一维氦原子受到强线性偏振激光脉冲的数值结果（Thiel等人，Phys.Rev.Lett. 100，153004，（2008）），但也表明它适用于任何数量的电子和全三维。
英文摘要：
Time-dependent (TD) density functional theory (TDDFT) promises a numerically tractable account of many-body electron dynamics provided good simple approximations are developed for the exchange-correlation (XC) potential functional (XCPF). The theory is usually applied within the adiabatic XCPF approximation, appropriate for slowly varying TD driving fields. As the frequency and strength of these fields grows, it is widely held that memory effects kick in and the eligibility of the adiabatic XCPF approximation deteriorates irreversibly. We point out however that when a finite system of electrons in its ground-state is gradually exposed to a very a high-frequency and eventually ultra-strong homogeneous electric field, the adiabatic XCPF approximation is in fact rigorously applicable. This result not only helps to explain recent numerical results for a 1D-helium atom subject to a strong linearly-polarized laser pulse (Thiel et al, Phys. Rev. Lett. 100, 153004, (2008)) but also shows that it is applicable to any number of electrons and in full 3D.
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