A first-principles study of weakly bound molecules using exact exchange and the random phase approximation

The Journal of Chemical Physics
Huy-Viet Nguyen, Giulia Galli

Abstract

We present a study of the binding energy (BE) curves of rare gas and alkaline-earth dimers using an energy functional that includes exact exchange (EXX) and correlation energies within the random phase approximation (RPA). Our results for the equilibrium positions and long range behavior of the potential energy curves show great improvements over those obtained at the density functional theory level, within local and semilocal approximations. BEs are improved as well in the case of rare gas dimers. For Ar and Kr, the accuracy of our results is comparable to that of so-called van der Waals density functionals, although EXX/RPA yields BE curves that agree better with experiment for large separation distances, as expected. We also discuss shortcomings of the EXX/RPA perturbative approach and analyze possible sources of error in the description of the potential energy curve of alkaline-earth dimers, in particular, Be(2), exhibiting an unphysical maximum at large separations. We suggest that the lack of self-consistency in current EXX/RPA approaches might be largely responsible for most of the observed shortcomings. Finally, we present a tight-binding approach to obtain the eigenvalues of the dielectric matrix entering the calculati...Continue Reading

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Citations

Jan 5, 2011·The Journal of Chemical Physics·Oleg A Vydrov, Troy Van Voorhis
Jun 7, 2011·The Journal of Chemical Physics·Andreas Hesselmann
Oct 14, 2011·The Journal of Chemical Physics·Johan S Høye
May 6, 2010·The Journal of Chemical Physics·Oleg A Vydrov, Troy Van Voorhis
Jan 28, 2012·The Journal of Chemical Physics·Maria HellgrenE K U Gross
Sep 8, 2011·The Journal of Chemical Physics·Julien ToulouseJános G Ángyán
Aug 24, 2010·The Journal of Chemical Physics·Ivan O AntonovMichael C Heaven
Sep 7, 2013·The Journal of Chemical Physics·Patrick BleizifferAndreas Görling
Apr 10, 2012·The Journal of Chemical Physics·Patrick BleizifferAndreas Görling
Mar 25, 2011·The Journal of Chemical Physics·Adrienn RuzsinszkyGábor I Csonka
May 17, 2014·The Journal of Chemical Physics·A KrishtalP Geerlings
Aug 3, 2014·The Journal of Chemical Physics·Ruslan KevorkyantsMichele Pavanello
Jan 12, 2011·Annual Review of Physical Chemistry·Michael C HeavenVladimir E Bondybey
Jun 8, 2015·The Journal of Chemical Physics·Kathleen A SchwarzT A Arias
Mar 18, 2016·Journal of Chemical Theory and Computation·Bastien MussardJanos G Angyan
Mar 3, 2015·The Journal of Chemical Physics·Joshua W Hollett
Jun 10, 2016·The Journal of Chemical Physics·Thinh H PhamHuy-Viet Nguyen
Jan 7, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Fawzi Kaoui, Dario Rocca
Oct 17, 2019·The Journal of Chemical Physics·Adrian ThierbachAndreas Görling
Mar 23, 2020·The Journal of Chemical Physics·Adrian Thierbach, Andreas Görling
Aug 23, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Johan S Høye, Enrique Lomba
Oct 10, 2020·The Journal of Chemical Physics·Adrian Thierbach, Andreas Görling
Mar 12, 2021·Journal of Chemical Theory and Computation·Fabien BrunevalMarc Dvorak
Apr 4, 2021·The Journal of Chemical Physics·Santosh AdhikariAdrienn Ruzsinszky
Oct 23, 2019·Journal of Chemical Theory and Computation·Pal Daniel MezeiMihaly Kallay
Nov 7, 2019·Journal of Chemical Theory and Computation·Pál D Mezei, Mihály Kállay
Nov 18, 2015·Journal of Chemical Theory and Computation·Pál D MezeiAdrienn Ruzsinszky
May 13, 2014·Journal of Chemical Theory and Computation·Bastien MussardJános G Ángyán
Oct 11, 2011·Journal of Chemical Theory and Computation·János G ÁngyánGeorg Jansen
Apr 25, 2020·Journal of Chemical Theory and Computation·Andrea KreppelChristian Ochsenfeld

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Software Mentioned

QUANTUM
EXX
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