anna maria ferrari

Dr. anna maria ferrari

Department of Chemistry, University of Torino, Via P. Giuria 5, 10125 Torino, Italy
orcid

Research Focus & Metrics

Academic Career Length

35Years (1992-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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23 March 2000 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
SAS. Abbet
S. Abbet
ASA. Sanchez
A. Sanchez
UHU. Heiz
U. Heiz
WSW.-D. Schneider
W.-D. Schneider
AFanna maria ferrari
anna maria ferrari
NRN. Rösch
N. Rösch

8 October 2014 in The Journal of Physical Chemistry C
Verified
Journal Article
Closed access
Lorenzo MinoLorenzo Mino
Lorenzo Mino
GSGiuseppe Spoto
Giuseppe Spoto
AFanna maria ferrari
anna maria ferrari

27 May 2020 in The Journal of Chemical Physics
Verified
Journal Article
Open access
PDF file
RDRoberto Dovesi
Roberto Dovesi
FPFabien Pascale
Fabien Pascale
BCBartolomeo Civalleri
Bartolomeo Civalleri
KDKlaus Doll
Klaus Doll
NHNicholas M. Harrison
Nicholas M. Harrison
MPMarco De La Pierre
Marco De La Pierre
CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express crystalline orbitals (i.e., Bloch functions). The use of atom-centered basis functions allows treating 3D (crystals), 2D (slabs), 1D (polymers), and 0D (molecules) systems on the same grounds. In turn, all-electron calculations are inherently permitted along with pseudopotential strategies. A variety of density functionals are implemented, including global and range-separated hybrids of various natures and, as an extreme case, Hartree–Fock (HF). The cost for HF or hybrids is only about 3–5 times higher than when using the local density approximation or the generalized gradient approximation. Symmetry is fully exploited at all steps of the calculation. Many tools are available to modify the structure as given in input and simplify the construction of complicated objects, such as slabs, nanotubes, molecules, and clusters. Many tensorial properties can be evaluated by using a single input keyword: elastic, piezoelectric, photoelastic, dielectric, first and second hyperpolarizabilities, etc. The calculation of infrared and Raman spectra is available, and the intensities are computed analytically. Automated tools are available for the generation of the relevant configurations of solid solutions and/or disordered systems. Three versions of the code exist: serial, parallel, and massive-parallel. In the second one, the most relevant matrices are duplicated on each core, whereas in the third one, the Fock matrix is distributed for diagonalization. All the relevant vectors are dynamically allocated and deallocated after use, making the code very agile. CRYSTAL can be used efficiently on high performance computing machines up to thousands of cores.

1 November 1995 in The Journal of Physical Chemistry
Verified
Journal Article
Closed access
AFanna maria ferrari
anna maria ferrari
Gianfranco PacchioniGianfranco Pacchioni
Gianfranco Pacchioni


1 February 1997 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
EGElio Giamello
Elio Giamello
MPMaria Cristina Paganini
Maria Cristina Paganini
DMDamien M. Murphy
Damien M. Murphy
AFanna maria ferrari
anna maria ferrari
Gianfranco PacchioniGianfranco Pacchioni
Gianfranco Pacchioni