Adiabatic connection forms in density functional theory: H2 and the He isoelectronic series

The Journal of Chemical Physics
Michael J G PeachDavid J Tozer

Abstract

Full configuration interaction (FCI) data are used to quantify the accuracy of approximate adiabatic connection (AC) forms in describing two challenging problems in density functional theory--the singlet ground state potential energy curve of H(2) in a restricted formalism and the energies of the helium isoelectronic series, H(-) to Ne(8+). For H(2), an exponential-based form yields a potential energy curve that is virtually indistinguishable from the FCI curve, eliminating the unphysical barrier to dissociation observed previously with a [1,1]-Pade-based form and with the random phase approximation. For the helium isoelectronic series, the Pade-based form gives the best overall description, followed by the exponential form, with errors that are orders of magnitude smaller than those from a standard hybrid functional. Particular attention is paid to the limiting behavior of the AC forms with increasing bond distance in H(2) and increasing atomic number in the isoelectronic series; several forms describe both limits correctly. The study illustrates the very high quality results that can be obtained using exchange-correlation functionals based on simple AC forms, when near-exact data are used to determine the parameters in the fo...Continue Reading

References

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Jul 7, 2007·The Journal of Chemical Physics·Michael J G PeachDavid J Tozer

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Citations

Jan 10, 2012·The Journal of Chemical Physics·Christoph R Jacob
May 17, 2014·The Journal of Chemical Physics·Neil Qiang Su, Xin Xu
Oct 2, 2009·The Journal of Chemical Physics·Zhen-Fei Liu, Kieron Burke
May 6, 2010·The Journal of Chemical Physics·A M TealeT Helgaker
Dec 18, 2013·The Journal of Chemical Physics·Andrew W KingHazel Cox
Jun 15, 2015·The Journal of Chemical Physics·M WykesJ C Sancho-García
Apr 27, 2016·Journal of Chemical Theory and Computation·Stefan VuckovicPaola Gori-Giorgi
Feb 24, 2017·Physical Chemistry Chemical Physics : PCCP·Stefan VuckovicPaola Gori-Giorgi
Sep 19, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·D J CarrascalK Burke
Sep 12, 2020·Faraday Discussions·Julia Brüggemann, Christoph R Jacob
Aug 3, 2013·Physical Chemistry Chemical Physics : PCCP·J C Sancho-García, C Adamo
Mar 9, 2010·Journal of Chemical Theory and Computation·Álvaro Vázquez-MayagoitiaBobby G Sumpter
Jun 6, 2017·The Journal of Physical Chemistry Letters·Stefan Vuckovic, Paola Gori-Giorgi
Aug 3, 2017·Journal of Chemical Theory and Computation·Sarah ReimannTrygve Helgaker

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