The intrapair electron correlation in natural orbital functional theory

The Journal of Chemical Physics
M PirisXabier Lopez

Abstract

A previously proposed [M. Piris, X. Lopez, F. Ruipérez, J. M. Matxain, and J. M. Ugalde, J. Chem. Phys. 134, 164102 (2011)] formulation of the two-particle cumulant, based on an orbital-pairing scheme, is extended here for including more than two natural orbitals. This new approximation is used to reconstruct the two-particle reduced density matrix (2-RDM) constrained to the D, Q, and G positivity necessary conditions of the N-representable 2-RDM. In this way, we have derived an extended version of the Piris natural orbital functional 5 (PNOF5e). An antisymmetrized product of strongly orthogonal geminals with the expansion coefficients explicitly expressed by the occupation numbers is also used to generate the PNOF5e. The theory is applied to the homolytic dissociation of selected diatomic molecules: H2, LiH, and Li2. The Bader's theory of atoms in molecules is used to analyze the electron density and the presence of non-nuclear maxima in the case of a set of light atomic clusters: Li2, Li3(+), Li4(2+), and H3(+). The improvement of PNOF5e over PNOF5 was observed by visualizing the electron densities.

References

Apr 20, 2005·The Journal of Chemical Physics·Agnes SzabadosPéter R Surján
Jun 15, 2007·The Journal of Chemical Physics·M PirisJ M Ugalde
Aug 4, 2007·The Journal of Chemical Physics·Vitaly A Rassolov, Feng Xu
Feb 17, 2009·Journal of Computational Chemistry·M Piris, J M Ugalde
Jul 17, 2009·The Journal of Chemical Physics·M PirisJ M Ugalde
Jan 26, 2010·The Journal of Chemical Physics·M PirisJ M Ugalde
May 3, 2011·The Journal of Chemical Physics·M PirisJ M Ugalde
Jun 16, 2011·Current Topics in Medicinal Chemistry·Samer R Eid
Sep 10, 2011·Physical Chemistry Chemical Physics : PCCP·J M MatxainJ M Ugalde
May 16, 2012·The Journal of Chemical Physics·Mario PirisJesus M Ugalde
May 23, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jon M MatxainJesus M Ugalde
Dec 25, 2012·Physical Chemistry Chemical Physics : PCCP·F RuipérezJ M Matxain
Aug 21, 2013·The Journal of Chemical Physics·M Piris

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Citations

Aug 3, 2014·The Journal of Chemical Physics·M Piris
Nov 18, 2015·Journal of Chemical Theory and Computation·Y ShinoharaE K U Gross
Aug 10, 2015·The Journal of Chemical Physics·Iris TheophilouNicole Helbig
Jun 13, 2015·The Journal of Physical Chemistry. a·Xabier LopezJesus M Ugalde
Dec 22, 2014·The Journal of Chemical Physics·Eloy Ramos-CordobaEduard Matito
Jun 3, 2016·The Journal of Chemical Physics·Ion Mitxelena, Mario Piris
Sep 3, 2016·The Journal of Chemical Physics·Joshua W HollettCameron Menzies
Nov 2, 2015·The Journal of Chemical Physics·Eloy Ramos-CordobaEduard Matito
Jan 30, 2016·Chemistry : a European Journal·Mario PirisJesus M Ugalde
Jul 20, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·I MitxelenaM Rodríguez-Mayorga
Aug 24, 2017·Physical Chemistry Chemical Physics : PCCP·Mauricio Rodríguez-MayorgaEduard Matito
Jan 24, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Raul Quintero-MonsebaizMario Piris
Jan 18, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ion Mitxelena, Mario Piris
Sep 28, 2017·Physical Review Letters·Mario Piris
Jan 9, 2017·The Journal of Chemical Physics·Ion Mitxelena, Mario Piris
Apr 24, 2019·Physical Review Letters·Christian Schilling, Rolf Schilling
Feb 17, 2021·The Journal of Chemical Physics·Juan Felipe Huan Lew-YeeJorge M Del Campo

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Software Mentioned

PNOF5e
PNOF5
GAUSSIAN
Omega

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