Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn

Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn–Sham Scheme

Published:2015-12-18 Issue:1 Volume:12 Page:107-113
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rérat Michel¹,Maschio Lorenzo²,Kirtman Bernard³,Civalleri Bartolomeo²,Dovesi Roberto²

Affiliation:

1. Equipe de Chimie Physique, IPREM UMR5254, Université de Pau et des Pays de l’Adour, 64000 Pau, France

2. Dipartimento di Chimica and NIS (Nanostructured Interfaces and Surfaces) Centre, Università di Torino, via Giuria 5, I-10125 Torino, Italy

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

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00791

Reference37 articles.

1. Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

2. The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

3. Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

4. Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results

5. Calculation of the dynamic first electronic hyperpolarizabilityβ(−ωσ;ω1,ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2

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