| 1. FPMD | |
|
Authors |
C. Cavazzoni, G. Ballabio. |
|
Description |
FPMD is a code for ab-initio molecular dynamics, that implements the Car-Parrinello algorithm for the ionic/electronic dynamics, and the Parrinello-Rahman algorithm for the simulation cell dynamics. The code implements also some geometry optimization schemes. Plane-wave basis set and periodic boundary conditions are used to represent Kohn-Sham electronic states. Atomic core states are replaced with norm-conserving pseudopotentials. |
| Users |
C. Cavazzoni, M. C. Righi, G. Santoro, M. Cavallari, M. Ferrario. |
| Research projects | Emeraldine base polymer and salt, Surfaces, Water, KCl in Water. Theoretical simulations of homoepitaxial SiC growth (kMC e FPMD). |
| 2. PWSCF | |
|
Authors |
PWSCF Group |
|
Description |
PWSCW is an ab-initio code for electronic structure calculations, ground state properties, geometry relaxation and ionic dynamics. Plane-wave basis set and periodic boundary conditions are used to represents Kohn-Sham electronic states. Atomic core states are replaced with norm-conserving and ultra-soft pseudopotentials. |
| Users | A. Ruini, A. Calzolari, G. Bussi, A. Ferretti, R. Di Felice, M. C. Righi, F. Iori, C. Cucinotta, R. Magri, S. Corni, A. Migliore, F. De Rienzo, E. Molinari. |
| Research projects | Reconstructions and growth of wide-bandgap semiconductor surfaces (GaN, SiC) [INFM supercomputing project, FIRB]. Growth of SiC by deposition of small organic molecules on Si(100) and Si(111) [INFM supercomputing project, FIRB]. Structural and electronic properties of complex biomolecules: DNA-based nanowires [EU project, FIRB, INFM supercomputing] and the electron-transfer protein Azurin [EU project, FIRB, INFM supercomputing]. Thiols on metal surfaces [FIRB, COFIN, INFM supercomputing]. Atomistic modeling of Sb-based epitaxial nanostructures for optoelectronics. |
| 3. WanT | |
|
Authors |
C. Cavazzoni, A. Calzolari, M. Buongiorno Nardelli |
|
Description |
WanT computes electronic transport using Wannier functions. The code has been written using a F90 modular approach, and it is designed to interface with many abinitio plane-wave codes. Wannier functions are then obtained from plane wave coefficients and used to compute the Green’s function and in turn the quantum conductance after Landauer. |
| Users | A. Calzolari, A. Ferretti. |
| Research projects | Wannier-function-based electronic transport in molecular and inorganic nanostructures [FIRB, INFM supercomputing]. |
| 4. DTI | |
|
Authors |
A. Ferretti |
|
Description |
DTI is a post processing working with the PWSCF code. 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. |
| Users | A. Ferretti, A. Ruini, M. M. Garcia, M. J. Caldas, R. Di Felice |
| Research projects | Transfer integrals for polymer crystals (PPV, PT, PA), multi-walled nanotubes, molecular crystals including molecular stacks, such as DNA. |
| 5. 3BS | |
|
Authors |
F. Manghi, C. A. Rozzi, A. Ferretti. |
|
Description |
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. |
| Users | A. Ferretti, F. Manghi, V. Bellini, C. A. Rozzi, L. Di Giustino. |
| Research projects | Application to systems having localized orbitals (such as those containing transition metals) in different probe conditions as the ones arising during photoemission experiments or transport measurements. |
| 6. Wien2k | |
|
Authors |
Wien2k Group. |
|
Description |
Wien2k is an all-electron code which implements the Linearized Augmented Plane Wave (LAPW) method within DFT. Due to its mixed basis set, it performs particularly well to study a variety of systems including bulk solids, surfaces and open structures (e.g., molecules), as well as transition metals and transition metal compounds. |
| Users | V. Bellini, L. Di Giustino, A. Olivieri, I. Marri. |
| Research projects | Exchange Bias interfaces (Fe/NiO), surfaces of magnetic oxides (NiO,MnO), molecular magnets (Cr-amide, Cr8 ring), high Tc superconductors (Bi2212), impurity on surfaces (5sp on Ni,Pd) |
| 7. DON RODRIGO | |
|
Authors |
M. Rontani, D. Bellucci, A. Bertoni, F. Troiani, G. Goldoni, C. Cavazzoni. |
|
Description |
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. Arbitrary electrostatic confinement potentials and external fields may be considered. Several post-processing routines allow for the calculation of various response functions related to experimental spectroscopies, and of the carrier-carrier correlation properties. |
| Users | M. Rontani, D. Bellucci, A. Bertoni, F. Troiani, G. Goldoni. |
| Research projects | i) Single-electron excitation transport spectroscopy
of so-called "vertical" quantum dots in arbitrary magnetic fields,
in collaboration with the experimental group of S. Tarucha (Dept. of Physics,
University of Tokyo). ii) Electronic Raman spectroscopy of single and couple dots, in collaboration with the experimental group of V. Pellegrini (INFM-NEST, Pisa). iii) Ultra low density crystallization regime. The above activities are performed in the framework of the I.T. Calcolo Parallelo CINECA 2004 "Few-Electron Wigner Molecules in Single and Coupled Semiconductor Quantum Dots" and "Phonon- and photon-induced transitions of correlated carrier states in coupled semiconductor quantum dots", of MIUR-FIRB "Quantum Phases of Ultra-low Electron Density Semiconductor Heterostructures", and of MAE Italy-Japan "Quantum control of charge and spin states". |
| 8. STM_BEM | |
|
Authors |
S. Corni. |
|
Description |
STM_BEM solves the Poisson problem (by exploiting a boundary element method) 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). STM_BEM can be used together with GAMESS for quantum chemical calculations or alone to calculate the electrostatic interaction energy of a set of point charges in the STM environment. |
| Users | S. Corni. |
| Research projects | Study of electron transfer (ET) proteins [EU-project SAMBA] |
| 9. GAMESS | |
|
Authors |
GAMESS Group |
|
Description |
GAMESS is a quantum chemistry code based on Gaussian functions that performs several kinds of calculations (e.g., electronic structure, energy, geometry optimization, electric response properties, harmonic vibrational frequencies) at different levels of theory (HF, MP2, DFT with different xc functionals, MCSCF, CI, CC). |
| Users |
S. Corni |
| Research projects | Study of electron transfer (ET) proteins (EU-project SAMBA) |
| 10. AMBER | |
|
Authors |
AMBER Group |
|
Description |
AMBER is a suite of programs to perform biophysics-oriented molecular dynamics |
| Users | S. Corni |
| Research projects | Study of electron transfer (ET) proteins [EU-project SAMBA]. |
| 11. ABINIT | |
|
Authors |
|
|
Description |
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure within Density Functional Theory (DFT), using pseudopotentials and a plane wave basis set. ABINIT also includes options to optimize the geometry, or to perform molecular dynamics simulations. |
| Users | E. Degoli, E. Luppi, R. Magri |
| Research projects | Investigation of the electronic and optical properties of silicon nanocrystals passivated with hydrogen and oxygen or embedded in a SiO2 matrix both in the ground- and in an excited-state configuration |
| 12. ORAC | |
|
Authors |
M. Marchi, P. Procacci |
|
Description |
ORAC is a code for classical molecular dynamics simulations. |
| Users | M. Cavallari, M. Ferrario. |
| Research projects | Molecular Dynamic Simulations of TRP-Repressor wild type AV77 mutant, HIV1 protease. |
| 13. NANOTUBO | |
|
Authors |
E. Chang, G. Bussi. |
|
Description |
NANOTUBO 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, NANOTUBO expands the wavefunctions in a set of symmetrized Gaussian functions. The latter option is especially beneficial when the symmetry properties of the systems can be exploited (e.g., the screw symmetry operation for the case of nanotubes). |
| Users | E. Chang, G. Bussi, D. Prezzi, A. Ruini. |
| Research projects | Carbon and BN nanotubes of different size and chirality. (Bio)molecular systems with elicoidal supramolecular structure. Research activities performed in the framework of 2004 INFM Parallel Computing Project ``Optical properties of nanotubes from firstprinciples: a symmetry-based approach'' and RTN EU Contract ``EXCITING'' No. HPRN-CT-2002-00317 |
| 14. GW-S3 | |
|
Authors |
G. Bussi |
|
Description |
GW-S3 is a code for ab-initio calculation of electronic and optical excitations, that implements the GW scheme for the quasiparticle effects. Specifically, GW-S3 is able to perform different tasks: (a) it can read the self-consistent Hamiltonian from the output of a standard package (PWSCF), and eventually apply this Hamiltonian to a given wavefunction (this is useful to project it onto a different basis set, see NANOTUBO code); (b) it can calculate the dynamic polarizability in the randomphase approximation (RPA) starting from Kohn-Sham eigenstates; (c) it can calculate the GW self-energy and its expectation values on the Kohn-Sham eigenstates. |
| Users | E. Chang, G. Bussi, D. Prezzi, A. Ruini. |
| Research projects | Semiconducting polymers (PPV, PT, TPA, PDA) both in the isolated chain configuration and in the crystal phase. Nanotubes (providing the input ingredients to the NANOTUBO code). Research activities performed in the framework of 2004 INFM Parallel Computing Project "Ab-initio many-body effects in the optoelectronic properties of organic materials'' and RTN EU Contract "EXCITING'' No. HPRN-CT-2002-00317 |
| 15. BSE-S3 | |
|
Authors |
G. Bussi, A. Ruini |
|
Description |
The BSE-S3 code solves the Bethe-Salpeter equation, which provides excitonic states and optical absorption spectra from first-principles. The kernel for the interaction between photoexcited electrons and holes is computed starting from single-particle ingredients provided by a DFT-based calculation; the screening for the direct interaction is calculated with the independent-particle RPA by approximating the dielectric function as a constant tensor. This approximation can be removed by connecting the BSE-S3 code and the GW-S3 one, i.e. exploiting a full RPA calculation within the GW scheme. BSE-S3 is now specifically designed to be interfaced to the PWSCF package, since the wavefunctions are expanded in a plane-wave basis set. |
| Users | G. Bussi, A. Ruini |
| Research projects | Semiconducting polymers (PPV, PT, TPA, PDA) in many different structural configurations. Research activities performed in the framework of 2004 INFM Parallel Computing Project "Ab-initio many-body effects in the optoelectronic properties of organic materials'' and RTN EU Contract "EXCITING'' No. HPRN-CT-2002-00317. |
| 16. PhonondotMP | |
|
Authors |
M. Rontani, A. Bertoni, C. Cavazzoni |
|
Description |
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. It also computes the first-order transition rates between given states due to the emission of bulk LA phonons. |
| Users | A. Bertoni |
| Research projects | i) Analysis of electron-LA phonon scattering
rates for transitions between many-particle states. ii) Study of the effect of external magnetic and electric fields on the above scattering rates. (The above activities are performed in the framework of the I.T. Calcolo Parallelo CINECA 2004 “Phonon- and photon-induced transitions of correlated carrier states in coupled semiconductor quantum dots”, and MIUR-FIRB “Quantum Phases of Ultra-low Electron Density Semiconductor Heterostructures”, and of MAE Italy-Japan “Quantum control of charge and spin states”). |
| 17. EvolGS | |
|
Authors |
A. Bertoni, P. Bordone, S. Reggiani. |
|
Description |
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. The carrier-carrier interaction is accounted for with a mean field approximation. The boundaries of the real-space domain are closed. The time evolution and spatial solution are computed using a Crank-Nicholson and Gauss-Seidel finite differences scheme, respectively. |
| Users | A. Bertoni, P. Bordone, S. Reggiani. |
| Research projects | Study of non-adiabatic coherent electron dynamics in coupled quantum wires for quantum computing. The electrons are driven along the wires by the time-dependent piezoelectric potential of surface acoustic waves. The same 2D code is also used for the time-dependent simulation of the two-particle wavefunction for two electrons propagating along two adjacent wires. |
| 18. sti2dOpen | |
|
Authors |
A. Bertoni |
|
Description |
Sti2dOpen computes the 2D open-boundaries eigenstates of a given 2D potential profile. It uses the “Quantum transmitting boundary method” [C. S. Lent and D. J. Kirkner, J. Appl. Phys. 67, 3653 (1990)]. |
| Users | A. Bertoni |
| Research projects | Study of coherent transport on curved cylindrical surfaces. The code will be coupled with a 2D Poisson solver in order to develop a tool for the analysis of the effects of external fields on the coherent transport in a 2D electron gas (2DEG). |
| 19. entropy2D | |
|
Authors |
A. Bertoni |
|
Description |
This code performs the time evolution of a 2D two-particle wavefunction with Coulomb interaction and computes, at any given time, the von Neumann entropy of the reduced density matrix of one of the two particles. This allows to quantify the entanglement between the particles and to study the dynamics during a scattering event. Study of entanglement dynamics in two-particle scattering in quantum wires and wells. Quantification of decoherence induced by Coulomb scattering. |
| Users | A. Bertoni |
| Research projects | Study of entanglement dynamics in two-particle scattering in quantum wires and wells. Quantification of decoherence induced by Coulomb scattering. |
| 20. kMC-GROWTH | |
|
Authors |
C. A. Pignedoli, M. C. Righi |
|
Description |
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. The geometry of the surface is modeled adopting the lattice gas model. Presently only the (111) surface of hexagonal, zincblende and fcc crystals can be simulated. |
| Users | M. C. Righi |
| Research projects | Adatom diffusion at SiC reconstructed surfaces |