[QE-users] Electron-phonon with Hubbard U is not supported

[Iurii TIMROV]

Dear Dr. Grant,


Thank you for the references! We are pleased that you find our recent paper on arXiv about e-ph+U in CoO interesting! These advanced studies were possible thanks to the development of DFPT+U by Andrea Floris, Matteo Cococcioni, and coworkers (PRB 84, 161102(R) (2011) and PRB 101, 064305 (2020)). Let us stay in touch for further discussions about e-ph+U based on DFPT+U.


Best regards,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: W2AGZ <w2agz at w2agz.com>
Sent: Saturday, July 31, 2021 7:06:52 AM
To: Iurii TIMROV; 'Quantum ESPRESSO users Forum'
Subject: RE: [QE-users] Electron-phonon with Hubbard U is not supported

Dear Iurii,
Paul Grant here. Not sure if we’ve met during my many planetary travels over my long careers at IBM and EPRI.  Please go to www.w2agz.com<http://www.w2agz.com> .  I was taught “molecular structure computational methods” by two of its pioneers Frank Herman and Enrico Clementi while I was at IBM.  When I became a manager, I hired John Hubbard into my group (John and I filed two “trade secrets” which I’m not allowed to disclose yet!).
To the point, I enjoyed reading your arxiv paper.  I’m one of the “founders” of the structure of the copper oxide perovskites which IBM internationally patented back in April, 1987.  I immediately began calculations  of the electron-phonon pair coupling which I continued for two decades, especially using Quantum-Espresso, in the hope of being able to predict magnon-spin pairing in the CuO perovskites.  However, as you point out QE to date cannot accommodate spin and lattice interactions at the same time to incorporate into a BCS model.  The best I’ve been able to do was published in 2008 here http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/06%20(2008)%20Electronic%20Properties%20of%20Cubic%20Rocksalt%20CuO,%20IOP-CS%20129,%20012042%20(2008).pdf .  Overall summaries can be found at http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/11%20(2017)%20Superconducting%20Flucturations%20in%20One-dimensional%20Quasi-periodic%20%20Metallic%20Chains,%20(6-30-2017%20Submitted)%20QSMF-S-17-00033.pdf and the article following by Gulian, et al. https://doi.org/10.1007/40509-017-0125-y .
Best and Keep in Touch,

Paul Michael Grant, PhD
Physicist and Science Writer
Senior Life Fellow, American Physical Society
Fellow, Institute of Physics, United Kingdom
Senior Member, IEEE
Member, MRS (1977-Present)
APS Distinguished Lecturer on Applications of Physics (2014-15)
Staff Associate, Jet Propulsion Laboratory, NASA (2011-18)
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member/Manager Emeritus
Principal, W2AGZ Technologies
w2agz at w2agz.com<mailto:w2agz at w2agz.com>
http://www.w2agz.com<http://www.w2agz.com/>

From: users [mailto:users-bounces at lists.quantum-espresso.org] On Behalf Of Iurii TIMROV via users
Sent: Friday, July 30, 2021 12:49 AM
To: 526587466; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Electron-phonon with Hubbard U is not supported


Also, have a look at this paper: https://arxiv.org/pdf/2102.06840.pdf


Iurii



--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of 526587466 via users <users at lists.quantum-espresso.org>
Sent: Friday, July 30, 2021 9:29:06 AM
To: QEforum
Subject: [QE-users] Electron-phonon with Hubbard U is not supported

Dear Sir,

When performing the electron-phonon coupling calculations by the GGA+U methods, it prints the error "Electron-phonon with Hubbard U is not supported".  So,  the QE6.6 does not support the DFT+U calculations for the electron-phonon coupling calculations, right?

Thanks.

Best regards,

Roc

HTU
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