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

[Gusthavo Miranda]

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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