[Pw_forum] LDA+U+Phonons

[W2AGZ]

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
beta-tester.  

 

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,"
(http://w2agz.com/Publications/Opinion%20
<http://w2agz.com/Publications/Opinion%20&%20Commentary/W2AGZ/Nature/%282011
%29%20The%20great%20quantum%20conundrum,%20Nature%20476,%2037.pdf)>
&%20Commentary/W2AGZ/Nature/%282011%29%20The%20great%20quantum%20conundrum,%
20Nature%20476,%2037.pdf)).

 

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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