[Pw_forum] LDA+U+Phonons

W2AGZ w2agz at w2agz.com
Tue May 26 21:24:07 CEST 2015

Way back in the summer of 2008, I posted several threads regarding the
possibility of eventually incorporating into QE a tool to compute the
electron-phonon interaction in Mott-Hubbard systems (especially doped)
following an appropriate LDA+U scf computation.  Yet I see such a tool still
remains unavailable up to the present QE-5.1.2 release.  At the time (2008),
I had a very pleasant e-mail exchange with the late Eyvaz Isaev.  I regret
not having the opportunity to meet him in person before his passing, a great
loss to our community.  Eyvaz agreed such a tool would indeed be useful,
but, at the time, there was a need for more urgent fixes to the el-ph
package.  I was also supported in my request by several others in the QE
community, for example, Matteo Cocionni, Nicola Marzari and Alex Kohlmeyer.
I do recall a posting from Andrea Floris at physic.fu-berlin.de that an
implementation would soon be available, and I even offered to be a


I do not believe a DFT-implemented phonon-spinon coupling tool is available
on any of the other usual well-known production packages (at least those of
which I am familiar), such as VASP, WIEN2k, Abinit, CASTEP, nor within
response function packages like YAMBO, Gitorius, Octopus.again those I'm
familiar with.  Should I be presently "ignorant" of other packages that may
contain this feature, please point me appropriately.


Why would availability of such a tool be a critical contribution to
condensed matter physics?


I maintain the great remaining mystery held over from 20th century CMP is
the pairing mechanism of high temperature superconductivity in doped
Mott-Hubbard insulators (for background, please read my 2011 editorial in
Nature, "The Great Quantum Conundrum,"


Wouldn't it be exciting if the QE community could aid in the solution of
this "Conundrum?"


Regards, -Paul


Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

APS Distinguished Lecturer on Applications of Physics (2014-15) 

Staff Associate, Jet Propulsion Laboratory, NASA (2011-15)

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



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