[Pw_forum] T>0 DFT

[W2AGZ]

I'm sure several in the QE community have seen Helmut Eschrig's recent paper
in PRB followed by Emil Prodan's Viewpoint commentary in Physics.  Both can
be found at http://physics.aps.org/viewpoint-for/10.1103/PhysRevB.82.205120.
On the face of it, Eschrig's conclusions appear to be good news for DFT
based on plane-wave representations such as QE, but I'd like to hear other
views as well.  As I believe the electron-phonon interaction depends on the
functional derivative of the charge density (or equivalent potential)(see
the conclusions in the PRB paper), is it indeed good news for extending the
QE package to include e-p extensions to cover LDA+U, a tool I'd dearly like
to have?

 

I'm here at Fall MRS in Boston, and this morning there was an experimental
talk concluding Si nanowires thinner than 5 nm were unstable (W2.5).  Seems
like a good QE exercise for some ambitious student out there.

 

Paul Grant

IBM Research Staff Member Emeritus

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