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

[Simon Imanuel Rombauer]

Sorry, 
should be directed to Gusthavo directly, happy new year all. 

Am Donnerstag, Dezember 28, 2023 14:32 CET, schrieb "Simon Imanuel Rombauer" <simon.rombauer at student.uni-augsburg.de>:

> 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)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users