标题： 时间依赖密度泛函理论中交换-关联核的不连续性和电荷转移激发态 显示英文标题

标题： Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density functional theory

摘要： 我们确定了时间依赖密度泛函理论中的交换-关联（XC）核必须具备的关键性质，以描述长程电荷转移激发。 我们表明，XC势作为粒子数的函数的不连续性会导致XC核在空间和频率上出现不连续性，该不连续性随着$r\to\infty$而发散。 在结合的给体-受体系统中，相同的不连续性补偿了受体和给体轨道之间的重叠消失，从而对Kohn-Sham本征值差产生有限的修正。 此机制在库仑相互作用的一阶近似下得到说明。 显示英文摘要

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.