[Pw_forum] WanT second public release

[Andrea Ferretti]

Dear friends and colleagues,
it is our great pleasure to announce the second public release of the
WanT suite of codes for ab initio electronic transport
and maximally-localized Wannier functions calculations at:

http://www.wannier-transport.org

WanT is an open-source, GNU General Public License suite of codes that
provides an integrated approach for the study of
coherent electronic transport in nanostructures. The core methodology
combines state-of-the-art Density Functional Theory
(DFT), plane-wave, norm-conserving pseudopotentials calculations with a
Green's functions method based on the Landauer
formalism to describe quantum conductance. The essential connection
between the two, and a crucial step in the
calculation, is the use of the maximally-localized Wannier function
representation to introduce naturally the ground-state
electronic structure into the lattice Green's function approach at the
basis of the evaluation of the quantum conductance.
Moreover, the knowledge of the Wannier functions of the system allows
for the direct link between the electronic transport
properties of the device with the nature of the chemical bonds,
providing insight onto the mechanisms that govern electron
flow at the nanoscale.

WanT calculations will provide the user with:
- Quantum conductance spectrum for a bulk (infinite, periodic) system
  and for a lead-conductor-lead geometry
- Density of states spectrum in the conductor region
- Centers and spreads of the maximally-localized Wannier functions of
  the system

New features of version 2.0.0:
- complete code restyling (number of executable, internal data
  representation, repository)
- new iotk (XML-like) interface with quantum-ESPRESSO package
- new user interface (input file formats and calculation steps)
- test suite enlarged and improved
- important performance issues addressed (e.g. different scaling for
  large systems)
- improved numerical stability and machine portability
- implementation of ultra-soft pseudopotentials in the calculation of
  Wannier functions and related quantities
- implementation of "conditioned" localization and penalty functionals
  in Wannier minimization
- implementation of restart procedure
- implementation of k-point summations in transport calculations
- upgraded postprocessing suite (e.g. supported fmts in plot.x) and
  enlarged

Feel free to forward this message to all the people you think might be
interested.

Arrigo Calzolari, Andrea Ferretti and Marco Buongiorno Nardelli,
on behalf of the WanT developers team.

--
Andrea Ferretti
INFM National Research Center on nanoStructures and bioSystems at Surfaces 
(S3)
Dipartimento di Fisica, Universita' di Modena e Reggio Emilia
Via Campi 213/A I-41100 Modena, Italy
Tel:     +39 059 2055283
Fax:     +39 059 374794
E-mail:  ferretti.andrea at unimore.it
URL:     http://www.nanoscience.unimo.it

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