Can DMFTwDFT calculate the phonon dispersion?

[chao yang]

Dear everyone,

     Can DMFTwDFT calculate the phonon dispersion?

Best,

Chao

[Uthpala Herath]

Dear Chao, 

At this very moment, no. But we are finalizing our force implementation and with that, this will be available. 

We will let users know once it is. 

Best,

Uthpala

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Uthpala Herath

PhD Candidate

Department of Physics and Astronomy

West Virginia University

Morgantown, WV 26505

Tel. (304) 216-2535

Email: ukh...@mix.wvu.edu

Website: https://uthpalaherath.github.io/ 

[Singh, Vijay Ramdin]

Dear Chao,

Thank you for your interest. 

In principles, yes. Since you are interested in total energy as a function of V, you can construct the POSCAR for each volume and do the DMFT calculation separately for each one of them.

We do not have an automatic version now.

I hope I'm clear. 

PS: By the way, for f-electron EDMFT without SOC,  you can use spherical harmonic basis - that might work. Convergence might be the issue!

Let me know if you need any further information.

All the best.

Thank you.

Sincerely,

Vijay

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From: chao yang <bitan...@gmail.com>
Sent: Monday, March 14, 2022 8:57 AM
To: Singh, Vijay Ramdin <vsin...@uic.edu>; Aldo....@mail.wvu.edu <Aldo....@mail.wvu.edu>
Subject: Re: Can DMFTwDFT calculate the phonon dispersion?

 

Dear Prof. Aldo, Dr. Vijay,

       I'm now want to know the relation between the electronic structures of element Yb and the electron correlation effect and SOC. Now I'm working on optimize the volume of element Yb through the eosfit. With the help of Wien2k+EDMFT method, I have calculated the total energy at different volumes with SOC. However, the Wien2k+EDMFT seems cannot do the DMFT calculation without SOC for the 4f elements. Therefore, I want know if DMFTwDFT can do the job. i.e, calculate the total energy for element Yb with different volumes without SOC. 

       The lattice dynamic properties for element Yb will be the next job.

Best regards,

Chao

Singh, Vijay Ramdin <vsin...@uic.edu> 于2022年3月14日周一 21:22写道：

Dear Chao,

Thank you for your interest. We are still developing the force part in its final stage and anticipate it should be part of the code as soon as possible. 

Let me know if you need any further information.

Have a nice and wonderful week ahead.

Sincerely,

Vijay

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From: dmft...@googlegroups.com <dmft...@googlegroups.com> on behalf of chao yang <bitan...@gmail.com>
Sent: Saturday, March 12, 2022 1:49 AM
To: DMFTwDFT <dmft...@googlegroups.com>
Subject: Can DMFTwDFT calculate the phonon dispersion?

 

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