GW and Bethe-Salpeter study of small water clusters

The Journal of Chemical Physics
Xavier BlaseIvan Duchemin

Abstract

We study within the GW and Bethe-Salpeter many-body perturbation theories the electronic and optical properties of small (H2O)n water clusters (n = 1-6). Comparison with high-level CCSD(T) Coupled-Cluster at the Single Double (Triple) levels and ADC(3) Green's function third order algebraic diagrammatic construction calculations indicates that the standard non-self-consistent G0W0@PBE or G0W0@PBE0 approaches significantly underestimate the ionization energy by about 1.1 eV and 0.5 eV, respectively. Consequently, the related Bethe-Salpeter lowest optical excitations are found to be located much too low in energy when building transitions from a non-self-consistent G0W0 description of the quasiparticle spectrum. Simple self-consistent schemes, with update of the eigenvalues only, are shown to provide a weak dependence on the Kohn-Sham starting point and a much better agreement with reference calculations. The present findings rationalize the theory to experiment possible discrepancies observed in previous G0W0 and Bethe-Salpeter studies of bulk water. The increase of the optical gap with increasing cluster size is consistent with the evolution from gas to dense ice or water phases and results from an enhanced screening of the ele...Continue Reading

References

Oct 15, 1986·Physical Review. B, Condensed Matter·M S Hybertsen, S G Louie
Jun 15, 1988·Physical Review. B, Condensed Matter·R W GodbyL J Sham
Sep 15, 1988·Physical Review. B, Condensed Matter·M P SurhS G Louie
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Feb 9, 2005·Physical Review Letters·P H HahnJ Bernholc
Mar 3, 2005·The Journal of Chemical Physics·Daniel M Chipman
Dec 6, 2006·The Journal of Chemical Physics·Imke B Müller, Lorenz S Cederbaum
Feb 1, 2008·Physical Review Letters·Matteo GattiLucia Reining
Apr 10, 2008·The Journal of Chemical Physics·Marko SchreiberWalter Thiel
Jun 4, 2008·Physical Review Letters·A HermannP Schwerdtfeger
Dec 3, 2008·The Journal of Chemical Physics·Murilo L TiagoFernando A Reboredo
Sep 4, 2009·The Journal of Chemical Physics·Maurizia PalummoAngel Rubio
Nov 11, 2010·Chemical Reviews·Michael G WalterNathan S Lewis
Jun 4, 2011·Physical Review Letters·Andreas Hermann, Peter Schwerdtfeger
Jun 8, 2011·Chemical Communications : Chem Comm·Thomas S Teets, Daniel G Nocera
Jan 21, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Viviana GarbuioOlivia Pulci
Jul 5, 2012·The Journal of Chemical Physics·Javier Segarra-MartíDaniel Roca-Sanjuán
Sep 26, 2012·Physical Review Letters·B PamukM-V Fernández-Serra
Dec 11, 2013·The Journal of Chemical Physics·Fabiano CorsettiM-V Fernández-Serra
Jan 15, 2014·Physical Chemistry Chemical Physics : PCCP·Vladan StevanovićAlex Zunger
Nov 8, 2014·Physical Review Letters·Neerav KharcheMark S Hybertsen
Nov 18, 2014·Journal of the American Chemical Society·Tuan Anh PhamGiulia Galli
Dec 17, 2014·The Journal of Chemical Physics·Gerhard Hummer, Andrei Tokmakoff
Feb 13, 2015·Chemical Society Reviews·Yan JiaoShi Zhang Qiao
Jul 25, 2015·Journal of Chemical Theory and Computation·Denis JacqueminXavier Blase
Nov 18, 2015·Journal of Chemical Theory and Computation·Annapaola MiganiHrvoje Petek
Nov 18, 2015·Journal of Chemical Theory and Computation·Marco Govoni, Giulia Galli
Mar 11, 2014·Journal of Chemical Theory and Computation·Paul BoulangerXavier Blase
Sep 9, 2014·Journal of Chemical Theory and Computation·Sabine KörbelSilvana Botti
Jan 8, 2013·Journal of Chemical Theory and Computation·M J van SettenF Evers
Jan 8, 2013·Journal of Chemical Theory and Computation·Fabien Bruneval, Miguel A L Marques
Aug 14, 2012·Journal of Chemical Theory and Computation·Björn BaumeierMichael Rohlfing
Jan 12, 2010·Journal of Chemical Theory and Computation·Yuchen MaCarla Molteni

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Citations

Jun 28, 2016·Journal of Chemical Theory and Computation·Jan WilhelmJürg Hutter
Sep 23, 2016·Journal of Chemical Theory and Computation·Daniel HollasPetr Slavíček
Jan 21, 2017·Journal of Chemical Theory and Computation·Denis JacqueminXavier Blase
Mar 17, 2017·The Journal of Physical Chemistry Letters·Denis JacqueminXavier Blase
Apr 8, 2017·Journal of Chemical Theory and Computation·Linda HungSerdar Öğüt
Dec 8, 2016·Journal of Computational Chemistry·Katharina Krause, Wim Klopper
Jan 23, 2017·The Journal of Chemical Physics·Cloé AzariasDenis Jacquemin
Dec 25, 2016·The Journal of Chemical Physics·Fabien Bruneval
Nov 3, 2016·The Journal of Chemical Physics·Xavier BlaseIvan Duchemin
Dec 19, 2017·Chemical Society Reviews·Xavier BlaseDenis Jacquemin
Oct 9, 2019·The Journal of Chemical Physics·Young-Moo Byun, Serdar Öğüt
Mar 12, 2021·Journal of Chemical Theory and Computation·Fabien BrunevalMarc Dvorak
Jul 25, 2017·The Journal of Physical Chemistry. a·Cloé AzariasDenis Jacquemin
Jan 1, 2020·Journal of Chemical Theory and Computation·Pierre-François LoosJulien Toulouse
Oct 3, 2017·The Journal of Physical Chemistry Letters·Sudheer Kumar PMichele Pavanello
Jun 14, 2019·Journal of Chemical Theory and Computation·Fabien Bruneval
May 11, 2018·Journal of Chemical Theory and Computation·Pierre-François LoosJ A Berger
Nov 16, 2021·Frontiers in Chemistry·S Di SabatinoP Romaniello

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