含时密度泛函理论的紧束缚近似--一种计算电子激发态的快速方法
Tight-Binding Approximations to Time-Dependent Density Functional Theory - a fast approach for the calculation of electronically excited states
摘要：
我们提出了一种计算电子激发态的新方法，该方法结合了基于密度泛函理论（DFT）的基态计算和线性响应处理，该处理采用基于时间依赖密度泛函的紧束缚（TD-DFTB）方法中使用的近似。新方法TD-DFT+TB不依赖于DFTB参数化，因此适用于涉及所有元件组合的系统。我们表明，新的方法产生的UV/Vis吸收光谱是在计算上更昂贵的时间依赖性密度泛函理论（TD-DFT）计算非常一致。与TD-DFTB相比，垂直激发能的误差减小了两倍。
英文摘要：
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive time-dependent density functional theory (TD-DFT) calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.
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