Header

UZH-Logo

Maintenance Infos

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


Ditler, Edward; Kumar, Chandan; Luber, Sandra (2021). Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach. Journal of Chemical Physics, 154(10):104121.

Abstract

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 (TiO2) slab have been investigated in a periodic framework.

Abstract

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 (TiO2) slab have been investigated in a periodic framework.

Statistics

Citations

Dimensions.ai Metrics
5 citations in Web of Science®
6 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

156 downloads since deposited on 18 Mar 2021
43 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:Physical and Theoretical Chemistry, General Physics and Astronomy
Language:English
Date:14 March 2021
Deposited On:18 Mar 2021 06:35
Last Modified:25 Apr 2024 01:35
Publisher:American Institute of Physics
ISSN:0021-9606
OA Status:Hybrid
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1063/5.0041056
Project Information:
  • : FunderSNSF
  • : Grant IDPP00P2_170667
  • : Project TitleIn Silico Investigation and Design of Bio-inspired Catalysts for Water Splitting
  • Content: Accepted Version