Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach

The evaluation of atomic polar tensors and Born Effective Charge (BEC) from Density Functional Perturbation Theory (DFPT) has been implemented in the CP2K code package. This implementation is based on a combination Gaussian plane wave approach for description basis functions arising potentials. presence non-local pseudo-potentials considered, as well contributions being centered atoms. Simulations both periodic non-periodic systems have carried out. Dipole strengths infrared absorption spectra calculated two isomers tripeptide Ser–Pro–Ala using DFPT are compared to results standard vibrational analyses finite differences. then decomposed into five subsets by employing localized molecular orbitals/maximally Wannier functions, discussed. Moreover, group coupling matrices employed visualization results. Furthermore, BECs partial charges surface atoms (101) anatase (TiO2) slab investigated framework.