On the Cholesky decomposition for electron propagator methods: General aspects and application on C(60)

The Journal of Chemical Physics
Victor P Vysotskiy, Lorenz S Cederbaum

Abstract

To treat the electronic structure of large molecules by electron propagator methods we developed a parallel computer program called P-RICDSigma. The program exploits the sparsity of the two-electron integral matrix by using Cholesky decomposition techniques. The advantage of these techniques is that the error introduced is controlled only by one parameter, which can be chosen as small as needed. We verify the tolerance of electron propagator methods to the Cholesky decomposition threshold and demonstrate the power of the P-RICDSigma program for a representative example (C(60)). All decomposition schemes addressed in literature are investigated. Even with moderate thresholds the maximal error encountered in the calculated electron affinities and ionization potentials amount to a few meV only, and the error becomes negligible for small thresholds.

References

Jul 23, 2004·The Journal of Chemical Physics·Sven FeuerbacherLorenz S Cederbaum
Jan 20, 2005·Journal of the American Chemical Society·A B TrofimovV A Pestunovich
Apr 25, 2006·Physical Chemistry Chemical Physics : PCCP·Florian Weigend
Jul 13, 2006·The Journal of Physical Chemistry. a·I B Müller, L S Cederbaum
May 5, 2007·The Journal of Chemical Physics·Nayana Vaval, Lorenz S Cederbaum
Jun 15, 2007·Journal of Computational Chemistry·Florian Weigend
Sep 25, 2007·The Journal of Chemical Physics·Francesco AquilanteThomas Bondo Pedersen
Oct 9, 2007·The Journal of Chemical Physics·Roberto Flores-MorenoJ V Ortiz
May 27, 2008·The Journal of Chemical Physics·I Røeggen, Tor Johansen
Jul 16, 2008·The Journal of Chemical Physics·Francesco AquilanteHenrik Koch
Jul 24, 2008·The Journal of Chemical Physics·Francesco AquilanteThomas Bondo Pedersen
Dec 3, 2008·The Journal of Chemical Physics·V G ZakrzewskiJ V Ortiz
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Citations

Mar 19, 2014·The Journal of Chemical Physics·Pablo BaudinAlfredo M J Sánchez de Merás
Sep 28, 2010·The Journal of Chemical Physics·Thomas SommerfeldLorenz S Cederbaum
May 13, 2014·The Journal of Physical Chemistry. a·V G ZakrzewskiJ V Ortiz
Apr 2, 2016·Physical Chemistry Chemical Physics : PCCP·Evgeniy V GromovLorenz S Cederbaum
Sep 6, 2013·Journal of Computational Chemistry·Victor P VysotskiyValera Veryazov
Apr 5, 2013·Journal of Computational Chemistry·Patrick MerlotThomas Bondo Pedersen
Jul 7, 2012·Angewandte Chemie·Daly DavisLorenz S Cederbaum
Oct 27, 2011·Physical Review Letters·Victor G BezchastnovLorenz S Cederbaum
Mar 21, 2013·The Journal of Physical Chemistry Letters·Vamsee K VooraKenneth D Jordan
Feb 8, 2011·Journal of Chemical Theory and Computation·Victor P Vysotskiy, Lorenz S Cederbaum
Jan 8, 2013·Journal of Chemical Theory and Computation·Jonas BoströmRoland Lindh
Mar 13, 2012·Journal of Chemical Theory and Computation·Victor P VysotskiyKenneth D Jordan
Jan 23, 2020·Journal of Chemical Theory and Computation·Juan Felipe Huan Lew-YeeJorge M Del Campo

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Software Mentioned

MOLCAS
RICD
TURBOMOLE
EPT
FIREFLY
GAMESS

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