含时密度泛函理论中交换关联核的不连续性和电荷转移激发
Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density functional theory
摘要：
我们确定的关键属性，交换相关（XC）内核的含时密度泛函理论必须有为了描述远程电荷转移激发。我们表明，作为粒子数的函数的XC势的不连续性诱导的XC内核的空间和频率依赖的不连续性，发散为$r\to\infty$。在一个组合的供体-受体系统中，相同的不连续性补偿了受体和供体轨道之间消失的重叠，从而对Kohn-Sham本征值差异产生有限的校正。这种机制是说明一阶库仑相互作用。
英文摘要：
We identify the key property that the exchange-correlation (XC) kernel of time-dependent density functional theory must have in order to describe long-range charge-transfer excitations. We show that the discontinuity of the XC potential as a function of particle number induces a space -and frequency-dependent discontinuity of the XC kernel which diverges as $r\to\infty$. In a combined donor-acceptor system, the same discontinuity compensates for the vanishing overlap between the acceptor and donor orbitals, thereby yielding a finite correction to the Kohn-Sham eigenvalue differences. This mechanism is illustrated to first order in the Coulomb interaction.
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