论文标题
空气水接口处的振动和频率生成光谱的“即时计算”
"On-the-fly" calculation of the Vibrational Sum-frequency Generation Spectrum at the Air-water Interface
论文作者
论文摘要
在目前的工作中，我们提供了一种基于电子结构的方法，用于“振动总和频率产生（V-SFG）光谱的“直接”测定。该方案的预测能力在空气水接口上得到了证明。虽然使用最大局部的渗透函数获得偶极矩中的瞬时波动，但极化性中的波动近似于与Wannier函数的第二刻成正比。此后获得的频谱捕获了氢键拉伸，弯曲以及低频图表模式的特征。
In the present work, we provide an electronic structure based method for the "on-the-fly" determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are obtained using the maximally localized Wannier functions, the fluctuations in polarizability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes.
