含时密度泛函理论的自适应近似记忆势
Adapting approximate memory potentials for time-dependent density functional theory
摘要：
含时密度泛函理论的频率相关交换关联核可以用来构造近似的交换关联势。所得到的势函数通常不是协变的，也不服从所谓的零力条件。这两个基本的对称性要求对于在实际应用中使用电势（甚至在线性响应范围内）是必不可少的。我们提供了两种实用的方法来施加这些条件。作为示例，我们采用Gross和Kohn（GK）频率依赖XC泛函（Phys.Rev.Lett. 55，2850（1985）），纠正它，并在钠金属簇上进行数值测试。违反基本对称性会导致不稳定性或寄生低频模式。
英文摘要：
Frequency dependent exchange correlation kernels for time-dependent density functional theory can be used to construct approximate exchange-correlation potentials. The resulting potentials are usually not translationally covariant nor do they obey the so-called zero-force condition. These two basic symme-try requirements are essential for using the potentials in actual applications (even within the linear re-sponse regime). We provide two pragmatic methods for imposing these conditions. As an example we take the Gross and Kohn (GK) frequency dependent XC functional (Phys. Rev.Lett. 55, 2850 (1985)), correct it, and numerically test it on a sodium metal cluster. Violation of the basic symme-tries causes instabilities or spurious low frequency modes.
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