Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach
Author:
Affiliation:
1. Department of Chemistry, University of Zurich, Zurich, Switzerland
Funder
Swiss National Science Foundation
Swiss National Supercomputing Center
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0041056
Reference65 articles.
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3. T. M. Miller and B. Bederson, Atomic and Molecular Polarizabilities-A Review of Recent Advances (Academic Press, 1978), pp. 1–55.
4. Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
5. First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields
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