Coupled perturbed Hartree-Fock for periodic systems: the role of symmetry and related computational aspects

The Journal of Chemical Physics
Mauro FerreroRoberto Dovesi

Abstract

A general and efficient implementation of the coupled perturbed Hartree-Fock (CPHF) scheme in the CRYSTAL06 code that applies to systems periodic in one dimension (polymers), two dimensions (slabs), three dimensions (crystals) and, as a limiting case, zero dimension (molecules) is presented. The dielectric tensor of large unit cell systems such as boehmite (gamma-AlOOH, 8 atoms/cell), calcite (CaCO3, 10 atoms/cell), and pyrope (Mg3Al2Si3O12, 80 atoms/cell) has been computed. Results are well converged with respect to the computational parameters, in particular, to the number of k points in the reciprocal space and tolerances used in the truncation of the Coulomb and exchange series, showing that the same standard computational conditions used for the self-consistent-field (SCF) step can also be used safely in a CPHF calculation. Point symmetry, being so important in determining crystal properties, also reduces dramatically the computational cost both of the preliminary SCF step and the CPHF calculation, so that the dielectric tensor for large unit cell systems such as pyrope can be computed within 2 CPU hours on a single processor PC.

References

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Citations

Feb 13, 2014·The Journal of Physical Chemistry. a·Javier Navarro-RuizMariona Sodupe
Jan 10, 2013·The Journal of Chemical Physics·Cédric CarteretRoberto Dovesi
Oct 17, 2015·The Journal of Chemical Physics·A ErbaR Dovesi
Sep 24, 2015·The Journal of Chemical Physics·Matteo GerosaGianfranco Pacchioni
Jun 8, 2015·The Journal of Chemical Physics·R WebsterN M Harrison
Sep 7, 2016·The Journal of Physical Chemistry. a·Alexander G SchneiderThomas Bredow
Mar 11, 2017·Physical Chemistry Chemical Physics : PCCP·R A EvarestovJ Maier
Apr 19, 2018·Physical Chemistry Chemical Physics : PCCP·Francesco Silvio GentileRoberto Dovesi
Apr 11, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yoann PeperstraetePascale Roy
Jun 22, 2016·Physical Chemistry Chemical Physics : PCCP·Simone SalustroRoberto Dovesi
Dec 22, 2015·Physical Chemistry Chemical Physics : PCCP·Jacopo BaimaRoberto Dovesi
Jun 7, 2018·Physical Chemistry Chemical Physics : PCCP·Simone SalustroRoberto Dovesi
Apr 6, 2013·Journal of Computational Chemistry·Marco De La PierreRoberto Dovesi
May 10, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Mariano CurtiThorsten M Gesing
Mar 1, 2012·Journal of Computational Chemistry·Robert A Evarestov, Andrei V Bandura
Apr 29, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Kh E El-KelanyM Rérat
Oct 19, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J-Z Zhang
Oct 9, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·William C MackrodtR Dovesi
Sep 29, 2011·Chemical Communications : Chem Comm·Ruth Martinez-CasadoNicholas M Harrison
Apr 23, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Vl A MargulisE A Gaiduk
May 7, 2020·Physical Chemistry Chemical Physics : PCCP·Juliana Kelly D SouzaAnderson Dos Reis Albuquerque
Jun 4, 2020·The Journal of Chemical Physics·Roberto DovesiMarco De La Pierre
May 10, 2013·Physical Chemistry Chemical Physics : PCCP·Khaled E El-KelanyRoberto Dovesi
Sep 17, 2019·Physical Chemistry Chemical Physics : PCCP·Alexander PlatonenkoRoberto Dovesi
May 18, 2020·The Journal of Chemical Physics·Giovanni Di LibertoGianfranco Pacchioni
Apr 1, 2019·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Domenica MarabelloCarlo Canepa
Jun 9, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·A Erba
Aug 6, 2020·Pharmaceutics·Bishal Raj AdhikariShyamal C Das
Oct 10, 2020·The Journal of Chemical Physics·Alexander PlatonenkoEugene A Kotomin
Oct 22, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Giovanni Di LibertoGianfranco Pacchioni
Jun 25, 2021·Chemical Science·Rubén A FritzFelipe Herrera

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Software Mentioned

CPHF
CRYSTAL

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