Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

Published:2018-12-06 Issue:13 Volume:123 Page:8336-8346
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Dovesi R.¹^ORCID,Kirtman B.²,Maschio L.¹^ORCID,Maul J.¹^ORCID,Pascale F.³,Rérat M.⁴

Affiliation:

1. Dipartimento di Chimica and NIS-Nanostructured Interfaces and Surfaces, Centre of Excellence, Università di Torino, Via P. Giuria 5, 10125 Torino, Italy

2. Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106, United States

3. Laboratoire de Physique et Chimie Théoriques, UMR 7019, Université de Lorraine, CNRS, 54506 Vandæuvre-lés-Nancy, France

4. IPREM UMR5254, Université de Pau et des Pays de l’Adour, 64000 Pau, France

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.8b08902

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