[QE-users] DFT-1/2 calculation using QE

[Gusthavo Miranda]

Hi Simon,

The automation of the method is still a work in progress on Quantum ESPRESSO. However, I have some slides showing how to use the method step by step. I'll send to you.

Best,

Gusthavo

________________________________
De: users <users-bounces at lists.quantum-espresso.org> em nome de Simon Imanuel Rombauer <simon.rombauer at student.uni-augsburg.de>
Enviado: quinta-feira, 28 de dezembro de 2023 10:32
Para: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Assunto: Re: [QE-users] DFT-1/2 calculation using QE

Dear Gusthavo,

I am currently trying to calculate accurate band-structures of SrTiO3/ABO3 (mostly A=La, B=V) hetero-structures using QE, however DFT+U and DFT+DMFT need a lot of computational resources for larger unit cells.
I just read a little about DFT-1/2 from your groups papers and it seems very promising to give it a try, I would appreciate more info on your first implementation of the minushalf code with QE support.

muito obrigado e um feliz ano novo,
Simon Rombauer
Experimentalphysik IV
University Augsburg
Germany

Am Mittwoch, Dezember 27, 2023 17:05 CET, schrieb Gusthavo Miranda <gusthavomsb at hotmail.com>:

> Dear Abdul,
>
> I am reaching out to you as a member of Professor Lara Teles' research group, which developed the DFT-1/2 method. I wanted to share some exciting developments in our work, particularly in automating the process using DFT-1/2 for VASP. You can find more details about our progress on the project's PyPI page: https://pypi.org/project/minushalf/
>
> Moreover, we are currently working on extending the automation to be compatible with Quantum ESPRESSO. If this aligns with your interests, I invite you to reach out to either myself or Professor Lara directly (https://scholar.google.com/citations?user=Z6baO1UAAAAJ&hl=en&oi=ao). We have already implemented the method successfully in Quantum ESPRESSO and have some examples available.
>
> Feel free to contact us for further details.
>
> Best regards,
>
> Gusthavo Brizolla, PhD Candidate
> Aeronautics Institute of Technology - ITA - Brazil
>
> ________________________________
> De: users <users-bounces at lists.quantum-espresso.org> em nome de Abdul Muhaymin via users <users at lists.quantum-espresso.org>
> Enviado: terça-feira, 26 de dezembro de 2023 13:35
> Para: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> Assunto: [QE-users] DFT-1/2 calculation using QE
>
> Hello everyone,
>
> I saw that DFT-1/2 method can improve electronic properties (with some
> caveat) without increasing computational cost with respect to ordinary
> DFT. For VASP, there are programs available that can prepare the POTCAR
> for DFT-1/2 calculation. My question is does QE also have some program
> to modify the pseduopotential to run a DFT-1/2 calculation? In general I
> am interested on how to proceed with QE for DFT-1/2 calculation. I
> haven't found any material on this such as hands-on tutorial/sections in
> the QE schools. Any direction is greatly appreciated.
>
> Sincerely,
> Abdul Muhaymin
> Graduate student, Institute of Material Science and Nanotechnology,
> Bilkent University.
>
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org
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