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

[Simon Imanuel Rombauer]

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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