论文标题
时间依赖时间的Kohn-Sham理论从密度的第二次导数来重新制定
A reformulation of time-dependent Kohn-Sham theory in terms of the second time derivative of the density
论文作者
论文摘要
可以通过调用密度的力平衡方程来准确地提出针对时间依赖性密度功能理论（TDDFT）的Kohn-Sham方法，从而导致交换相关潜力的明确表达为隐式密度功能。结果表明，这表明了TDDFT的重新制定，从密度的第二次衍生物而不是密度本身进行重新制定。结果是一个时间二阶的时代Kohn-Sham方案，其因果结构比通常的Kohn-Sham形式主义更透明。该方案可用于在仅交换级别及以后构建新的近似值，并简单地定义了确切的绝热近似。
The Kohn-Sham approach to time-dependent density-functional theory (TDDFT) can be formulated, in principle exactly, by invoking the force-balance equation for the density, which leads to an explicit expression for the exchange-correlation potential as an implicit density functional. It is shown that this suggests a reformulation of TDDFT in terms of the second time derivative of the density, rather than the density itself. The result is a time-local Kohn-Sham scheme of second order in time whose causal structure is more transparent than that of the usual Kohn-Sham formalism. The scheme can be used to construct new approximations at the exchange-only level and beyond, and it offers a straightforward definition of the exact adiabatic approximation.
