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:[email protected]> [email protected] <http://www.w2agz.com/> http://www.w2agz.com
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