The S3 Center promotes the development and
the implementation of free software for scientific calculations.
Part of the developed codes are publicly available under the GNU
General Public Licence, others are available upon request on the
basis of scientific cooperation, by using the contact information
at the web page of the desired code. The specific web pages may
be accessed by clicking on the images listed below, and contain
descriptions, references, and further details.
IOTK
The input/output tool kit (IOTK) is a Fortran90
library intended to provide a simplified access
to tagged files formatted using some specific
rule. People: Giovanni
Bussi URL:
www.s3.infm.it/iotk
WanT
WanT is an open-source,suite of codes that provides
an integrated approach for the study of coherent
electronic transport in nanostructures from
first principle, through the calculation of
the maximally localized Wannier function, within
the Landauer formalism People: Arrigo
Calzolari , Andrea
Ferretti, Benedetta
Bonferroni, Carlo
Cavazzoni, in collaboration with Marco Buongiorno
Nardelli URL:
www.wannier-transport.org
DONRODRIGO
DON RODRIGO is a suite of codes developed to
solve the many-body problem of few strongly
interacting electrons (holes) or electron-hole
complexes in various semiconductor quantum-dot
structures. The full configuration-interaction
approach of quantum chemistry is applied to
a model Hamiltonian describing a few correlated
electrons and holes in the envelope function
and effective mass approximations. People: M.
Rontani, G.
Goldoni, C.
Cavazzoni URL:
www.s3.infm.it/donrodrigo
DTI
DTI directly computes the intermolecular transfer
or hopping integrals for molecular (and polymeric)
crystals starting from ab-initio calculations
for the isolated molecules and the crystal systems. People: Andrea
Ferretti URL:
www.s3.infm.it/dti
SaX
SaX is an open-source, GNU General Public License
package for the calculation of electronic and
optical properties using the many-body perturbation
theory in the GW approximation. People: Giovanni
Bussi, Layla
Martin Samos URL:
www.sax-project.org
gauss-1D
gauss-1D is a code for the ab-initio calculation
of optical and electronic excitations, that
implements the GW scheme for the quasiparticle
effects and the Bethe-Salpeter equation for
the excitonic properties. Specifically, gauss-1D
expands the wavefunctions in a set of symmetrized
Gaussian functions. People:Eric
K chang, Deborah Prezzi URL:
www.s3.infm.it/gauss1D
PhonondotMP
PhonondotMP computes the many-particle
state of few, strongly interacting, electrons
or holes in closed nanosystem (typically
quantum dots) performing a configuration-interaction
calculation within an envelope-function
approximation. People:A. Bertoni, M.
Rontani,C.
Cavazzoni URL:
www.s3.infm.it/PhonondotMP
3BS
Starting from first principle results
(atomic projected density of states and
electronic structure), the code computes
the electron-electron self-energy related
to an effective generalized Hubbard Hamiltonian.
The method is suitable to describe short
range correlations in solids. People:Andrea
Ferretti, Carlo
Andrea Rozzi, Franca
Manghi URL:
www.s3.infm.it/3bs
STM-BEM
STM_BEM solves the Poisson problem -by exploiting
a boundary element method (BEM)- for a system
composed of an arbitrary charge density contained
in a complex-shaped cavity built in a dielectric,
possibly in the presence of one semi-infinite
planar conductor (model for the STM substrate)
and another semi-infinite conductor with a hemispherical
bump (STM tip). People: S.
Corni URL:
www.s3.infm.it/bem
k-MC GROWING
kMC-GROWTH is a code for simulating the kinetic evolution
of growing surfaces, given a set of possible events (e.g.
adsorption, desorption, diffusion of atoms, etc.) and their
activation barriers. It implements the kinetic Monte Carlo
algorithm. People: MC
Righi ,C.A. Pignedoli URL:
www.s3.infm.it/kmc
EvolGS
This code evolves in time a number of 2D carrier wavefunctions
described in envelope-function approach in an arbitrary
time-dependent external non-homogeneous potential. People:A.
Bertoni, P.
Bordone, S. Reggiani URL:
www.s3.infm.it/EvolGS
sti2Dopen
Sti2dOpen computes the 2D open-boundaries eigenstates of a given
2D potential profile. It uses the “Quantum transmitting boundary
method”. People:A.
Bertoni URL:
www.s3.infm.it/sti2Dopen
Yambo
Yambo is a GPL FORTRAN/C code for Many-Body calculations in solid
state and molecular physics. Yambo relies on the Kohn-Sham wavefunctions
generated by two DFT public codes: abinit, and PWscf and calculate
quasiparticle energies within the GW aproximation and optical
spectra in TDDFT and Bethe-Salpeter framework. People: Daniele
Varsano, Andrea Marini, Conor Hogan, Myrta Gruning. URL: www.yambo-code.org
DISCLAMERS: While the developers of the following
codes make every effort to deliver high quality scientific software,
we do not guarantee that our codes are free from defects. Our software
is provided "as is". Users are solely responsible for determining the
appropriateness of using the selected package and assume all risks associated
with the use of it, including but not limited to the risks of program
errors, damage to or loss of data, programs or equipment, unavailability
or interruption of operations. Due to the limited human resources involved
in the development of these software packages, no regular support will
be given to individual users for either installation or execution of
the codes. Finally, in the spirit of open source projects, any contribution
from external users is welcome, encouraged and, if appropriate, will
be included in future releases.
Although users are not under any obligation in the spirit of
the GNU General Public Licence, the developers of the S3 software
would appreciate the acknowledgment of the effort to produce the codes
in the form described in the specific home pages.
