Linear response time-dependent density functional theory for van der Waals coefficients

The Journal of Chemical Physics
X Chu, A Dalgarno

Abstract

A linear response time-dependent density functional theory is described and used to calculate the dynamic polarizabilities and van der Waals C(6) coefficients of complex atom pairs. We present values of C(6) for dimers of main group atoms and the first row of transition metal atoms.

References

Oct 1, 1995·Physical Review. a·J M DoyleD Patterson
Jun 17, 1985·Physical Review Letters·A L MigdallH J Metcalf
Dec 23, 1985·Physical Review Letters·E K Gross, W Kohn
Feb 6, 1995·Physical Review Letters·C A UllrichE K Gross
Aug 9, 2003·Physical Review Letters·Alston J MisquittaKrzysztof Szalewicz

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Citations

May 24, 2013·The Journal of Chemical Physics·Julien ToulouseJános G Ángyán
Dec 7, 2007·The Journal of Chemical Physics·L BytautasK Ruedenberg
Oct 2, 2012·The Journal of Chemical Physics·Jirí Klimeš, Angelos Michaelides
Apr 2, 2009·The Journal of Chemical Physics·O ZatsarinnyJ-Y Zhang
May 17, 2014·The Journal of Chemical Physics·Alberto AmbrosettiAlexandre Tkatchenko
Jan 1, 2008·The Journal of Chemical Physics·Lukasz RajchelGrzegorz Chałasiński
Nov 11, 2011·The Journal of Chemical Physics·Milena IvanovaEberhard Tiemann
Jun 10, 2008·The Journal of Chemical Physics·Laimutis Bytautas, Klaus Ruedenberg
Jun 25, 2010·The Journal of Chemical Physics·O Anatole von Lilienfeld, Alexandre Tkatchenko
Jun 21, 2006·The Journal of Chemical Physics·Yan Zhao, Donald G Truhlar
Apr 1, 2016·Journal of the Royal Society, Interface·Boštjan ViharWerner Baumgartner
Apr 9, 2016·Journal of Chemical Theory and Computation·Daniel J ColeWilliam L Jorgensen
Apr 15, 2016·Chemical Reviews·Stefan GrimmeChristoph Bannwarth
Nov 18, 2015·Journal of Chemical Theory and Computation·Tristan BereauO Anatole von Lilienfeld
Nov 18, 2015·Journal of Chemical Theory and Computation·Pál D MezeiMihály Kállay
Jul 9, 2016·The Journal of Chemical Physics·Martin StöhrReinhard J Maurer
Jan 17, 2015·The Journal of Chemical Physics·Jianmin TaoJohn P Perdew
Jun 16, 2016·Journal of Chemical Theory and Computation·Tim Gould, Tomáš Bučko
Dec 19, 2013·The Journal of Physical Chemistry Letters·Anh D PhanLilia M Woods
Sep 3, 2016·The Journal of Chemical Physics·Tim Gould
Oct 16, 2015·Physical Chemistry Chemical Physics : PCCP·N YedukondaluM C Valsakumar
Mar 5, 2009·Physical Review Letters·Alexandre Tkatchenko, Matthias Scheffler
Oct 4, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Duy LeTalat S Rahman
Oct 4, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·John P PerdewJ M Pitarke
Oct 4, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Felix HankeMats Persson
Nov 18, 2018·Physical Review Letters·Dmitry V FedorovAlexandre Tkatchenko
Mar 10, 2021·The Journal of Chemical Physics·Ivan D Welsh, Deborah L Crittenden
Mar 17, 2021·The Journal of Chemical Physics·Johannes FiedlerStefan Yoshi Buhmann
Sep 6, 2008·The Journal of Physical Chemistry. a·Garold MurdachaewGiacinto Scoles
May 1, 2005·Journal of Chemical Theory and Computation·Yan Zhao, Donald G Truhlar
Jul 10, 2021·The Journal of Chemical Physics·Jeffrey B SchriberC David Sherrill
Nov 5, 2020·Journal of Chemical Theory and Computation·Sadra KashefolghetaPhilippe H Hünenberger
Jan 8, 2020·ACS Omega·Kamil TokárIvan Štich

❮ Previous
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