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

[W2AGZ]

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 .  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
<http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/06%20(2008)%20
Electronic%20Properties%20of%20Cubic%20Rocksalt%20CuO,%20IOP-CS%20129,%20012
042%20(2008).pdf>
&%20Technology/W2AGZ/06%20(2008)%20Electronic%20Properties%20of%20Cubic%20Ro
cksalt%20CuO,%20IOP-CS%20129,%20012042%20(2008).pdf .  Overall summaries can
be found at http://w2agz.com/Publications/Science%20
<http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/11%20(2017)%20
Superconducting%20Flucturations%20in%20One-dimensional%20Quasi-periodic%20%2
0Metallic%20Chains,%20(6-30-2017%20Submitted)%20QSMF-S-17-00033.pdf>
&%20Technology/W2AGZ/11%20(2017)%20Superconducting%20Flucturations%20in%20On
e-dimensional%20Quasi-periodic%20%20Metallic%20Chains,%20(6-30-2017%20Submit
ted)%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

 <mailto:w2agz at w2agz.com> 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> 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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