Ditler Edward, Kumar Chandan, Luber Sandra
Department of Chemistry, University of Zurich, Zurich, Switzerland.
J Chem Phys. 2021 Mar 14;154(10):104121. doi: 10.1063/5.0041056.
The evaluation of atomic polar tensors and Born Effective Charge (BEC) tensors from Density Functional Perturbation Theory (DFPT) has been implemented in the CP2K code package. This implementation is based on a combination of the Gaussian and plane wave approach for the description of basis functions and arising potentials. The presence of non-local pseudo-potentials has been considered, as well as contributions arising from the basis functions being centered on the atoms. Simulations of both periodic and non-periodic systems have been implemented and carried out. Dipole strengths and infrared absorption spectra have been calculated for two isomers of the tripeptide Ser-Pro-Ala using DFPT and are compared to the results of standard vibrational analyses using finite differences. The spectra are then decomposed into five subsets by employing localized molecular orbitals/maximally localized Wannier functions, and the results are discussed. Moreover, group coupling matrices are employed for visualization of results. Furthermore, the BECs and partial charges of the surface atoms of a periodic (101) anatase (TiO) slab have been investigated in a periodic framework.
利用密度泛函微扰理论（DFPT）对原子极化张量和玻恩有效电荷（BEC）张量的评估已在CP2K代码包中实现。该实现基于高斯和平面波方法的组合，用于描述基函数和产生的势。考虑了非局部赝势的存在，以及基函数以原子为中心所产生的贡献。已经实现并进行了周期性和非周期性系统的模拟。使用DFPT计算了三肽Ser-Pro-Ala的两种异构体的偶极强度和红外吸收光谱，并与使用有限差分的标准振动分析结果进行了比较。然后通过使用局域分子轨道/最大局域化万尼尔函数将光谱分解为五个子集，并对结果进行了讨论。此外，使用基团耦合矩阵来可视化结果。此外，在周期性框架内研究了周期性（101）锐钛矿（TiO）平板表面原子的BEC和部分电荷。
