[Q-e-developers] Code additions to QE base

[Matthew Goldey]

Hi QE developers,

I am a postdoc at the University of Chicago with Giulia Galli. Along with a
graduate student in the same research group (Nick Brawand), we have
implemented constrained DFT in QE (within directories PW and PP), and I
would like to know if there is interest in integrating this functionality
into the trunk. We forked at 5.1.1, but I'm prepared to integrate our
changes into 6.0 if there is interest.

Our code localizes charges and spin to user-defined fragments via Hirshfeld
partitioning, enabling the calculation of nonadiabatic couplings for
electron transfer reactions (heavily tested), Heisenberg spin coupling
constants (untested), charge transfer energies (partially tested), and band
bending near metal interfaces (tested).

Please let me know if there is sufficient interest for merging this
functionality into the main branch of QE, and I will prepare an SVN branch
with QE 6.0 and our changes.

Regards,

Matthew Goldey

mgoldey at uchicago.edu
matthew.goldey at gmail.com
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