Periodic boundary condition and calculation of Verdet constant

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Posts: 1
Joined: 21 Jun 2020, 15:01
First name(s): Cong
Middle name(s): Huy
Last name(s): Pham
Affiliation: Lawrence Livermore National Laboratory
Country: United States

Periodic boundary condition and calculation of Verdet constant

Post by pchuy1906 » 21 Jun 2020, 17:17


I am a new user of Dalton.

I want to use Dalton to calculate the Verdet constant of a 2D/3D perovskite material and have a couple of question that I hope you can help me with. I have tried to search in the forum, but haven't found much information.

1. I found a couple of papers where they calculate the Verdet constants using the quadratic response formalism (implemented in Dalton) but I couldn't find any example/test for how to do that. Can you point me to a specific example or to any related material?

2. Since my system of interest is a solid, I am wondering whether or not the calculation can be done using Dalton. I found a presentation of Prof. Trygve Helgaker in 2010 that Dalton can deal with periodic boundary condition, but couldn't find any more information. Can Dalton be used for solid? Any example that I can start with?

Thank you for your help!

C. Huy Pham, Ph.D.
Postdoctoral Researcher
Lawrence Livermore National Laboratory
Physical and Life Sciences Directorate
Materials Science Division, L-287
7000 East Ave, Livermore, CA 94550
Phone: (925) 422-7881

Posts: 600
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: Periodic boundary condition and calculation of Verdet constant

Post by taylor » 01 Jul 2020, 16:41

The short answer to your question (can Dalton use periodic boundary conditions) is, to the best of my knowledge, no. I believe Trygve's group in Oslo has code (possibly not as part of Dalton) that can handle periodic systems, but this is not part of the current Dalton/LSDalton release. I have no information about whether the Oslo code will be released in the future. It might be best to contact Trygve directly because not all developers monitor the forum regularly.

Best regards

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