[Pw_forum] IMPORTANT: QE Open Invitation to Contribute

Kucukbenli Emine emine.kucukbenli at epfl.ch
Fri Oct 26 15:30:19 CEST 2012

Dear All,
Our research group (Theory and Simulation of Materials at EPFL) has been developing several new features within QE, some in ready-to-use status, others in progress and could benefit from porting assistance. Some of these developments are tightly knitted within main executables such as cp and pw, others are with more specific packages or even, would serve as a super-structure for QE. Therefore the effort of porting/implementation assistance would vary.

Below is this list of contributions we would be happy to make, with a brief description and contact address for each.

emine kucukbenli,  postdoc at theos, epfl, switzerland

* * * *
ENVIRON(MENT) Module that includes
- implicit solvent
- surface tension,
- electronic-enthalpy functional (quantum volume),
- periodic boundary corrections in real space.

The module is already compatible with the last SVN version of QE, in perfect shape to be included,
technically, but for scientific reasons we would still keep its usage monitored for some 6-12 months more. Electrochemistry routines are in development, on top of SVN version.
Oliviero Andreussi oliviero.andreussi at epfl.ch

NON KOOPMAN'S-SIC Built on QE v.4.1;
Has modifications to CP and Modules and it introduces a new
directory ACF90, which contains functions for periodic-image corrections
for systems with 3d, 2d, 1d periodicity. Non Koopman's-Self Interaction Correction has several parts in different stages of development and porting:

-ACF90: updated version of Auxiliary Function library by Ismaila Dabo
-Orbital-density-dependent (ODD) functionals: PZ, NK0, NK, NKI, NKIPZ, NKPZ
-Complex wavefunctions minimization (feature necessary for orbital
dependent functionals)
-Hartree-Fock and Hybrid functionals in CP.
-(Still under development), support for minimization of ODD functionals
on a non-orthogonal basis set.
- (Just started implementation, this might include some additional
subroutine in the PP), support for band structure calculations from
gamma point wavefunctions (unfolding of gamma-point band structure),
support for computing self-consistent U via Orbital-dependent functionals.
-PP support for plotting orbital dependent potentials, and for computing
photoemission spectra (Linh Nguyen)

The porting of the code to SVN version is already in progress,
A hybrid GIT/SVN repository which can be syncronized one way with QE is
albeit we woud appreciate some help.

Giovanni Borghi: gio.borghi at gmail.com
Linh Nguyen: linh.nguyen at epfl.ch
Andrea Ferretti: andrea.ferretti at nano.cnr.it
Ismaila Dabo: daboi at cermics.enpc.fr

HUBBARD U+V We have recently started a local porting of the U+V routines of Coccoccioni et al. to SVN version. Possibly there is replication of work here, between us,
Burak Himmetoglu (w Cococcioni) and Davide Ceresoli. Related current developments
include: GIPAW+U+V (on SVN version of QE) and EPR+PAW (on SVN version of QE)
Contact :
Emine Kucukbenli emine.kucukbenli at epfl.ch

AIDA: A High-throughput Platform interfaced to QE in its latest SVN version.
AIDA is a high throughput calculation platform which has been developed in collaboration with Boris Kozisky from Bosch US.  Its main purpose is to automatically create QE input files, launch jobs on
HPC clusters and to store the resulting data in a database. As it is a separate code, AIDA
does not require any modifications to repository however would benefit greatly from
standardization of elements written in save directory and easily parsable data files.  We have also very recently started to work on this issue by rearranging the content of data-file.xml with Simone Ziraldo (ziraldo at sissa.it) from SISSA, who has already developed the xml input feature that can be found in the SVN version of the code. The continuing developments on reogranization of data-file.xml is in a new branch of QE repository.
Contact :
Andrea Cepellotti andrea.cepellotti at epfl.ch
Giovanni Pizzi giovanni.pizzi at epfl.ch
* * * *
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