Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation

The Journal of Chemical Physics
Andrew SirjoosinghSharon Hammes-Schiffer

Abstract

The interplay between electron-electron and electron-proton correlation is investigated within the framework of the nuclear-electronic orbital density functional theory (NEO-DFT) approach, which treats electrons and select protons quantum mechanically on the same level. Recently two electron-proton correlation functionals were developed from the electron-proton pair densities obtained from explicitly correlated wavefunctions. In these previous derivations, the kinetic energy contribution arising from electron-proton correlation was neglected. In this paper, an electron-proton correlation functional that includes this kinetic energy contribution is derived using the adiabatic connection formula in multicomponent DFT. The performance of the NEO-DFT approach using all three electron-proton correlation functionals in conjunction with three well-established electronic exchange-correlation functionals is assessed. NEO-DFT calculations with these electron-proton correlation functionals capture the increase in the hydrogen vibrational stretching frequencies arising from the inclusion of electron-electron correlation in model systems. Electron-proton and electron-electron correlation are found to be uncoupled and predominantly additive ...Continue Reading

References

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Aug 18, 2006·The Journal of Physical Chemistry. a·Chet SwalinaSharon Hammes-Schiffer
Jan 4, 2007·The Journal of Chemical Physics·Taro Udagawa, Masanori Tachikawa
Apr 20, 2007·The Journal of Physical Chemistry. a·Michael V PakSharon Hammes-Schiffer
Jul 16, 2008·The Journal of Chemical Physics·Arindam ChakrabortySharon Hammes-Schiffer
Oct 10, 2008·The Journal of Physical Chemistry. B·Sharon Hammes-Schiffer, Alexander V Soudackov
Nov 13, 2008·Physical Review Letters·Arindam ChakrabortySharon Hammes-Schiffer
Dec 3, 2008·The Journal of Chemical Physics·Arindam Chakraborty, Sharon Hammes-Schiffer
Oct 2, 2009·The Journal of Chemical Physics·Arindam ChakrabortySharon Hammes-Schiffer
Oct 8, 2009·Accounts of Chemical Research·Sharon Hammes-Schiffer
Mar 3, 2010·The Journal of Chemical Physics·Benjamin Auer, Sharon Hammes-Schiffer
Sep 13, 2011·Journal of Chemical Theory and Computation·Andrew SirjoosinghSharon Hammes-Schiffer

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Citations

Jul 26, 2013·The Journal of Chemical Physics·Andrew SirjoosinghSharon Hammes-Schiffer
Dec 15, 2015·Journal of Chemical Theory and Computation·Benjamin H EllisArindam Chakraborty
Oct 3, 2015·The Journal of Chemical Physics·Yubo YangDavid M Ceperley
Jun 8, 2015·The Journal of Chemical Physics·Andrew SirjoosinghSharon Hammes-Schiffer
Aug 1, 2016·The Journal of Chemical Physics·Tanner CulpittSharon Hammes-Schiffer
Nov 3, 2016·The Journal of Chemical Physics·Taro Udagawa, Masanori Tachikawa
Jul 8, 2017·The Journal of Physical Chemistry Letters·Kurt R BrorsenSharon Hammes-Schiffer
Mar 16, 2018·Physical Chemistry Chemical Physics : PCCP·Milad RaykaShant Shahbazian
Jun 9, 2018·Physical Chemistry Chemical Physics : PCCP·Mohammad Goli, Shant Shahbazian
Jan 27, 2018·Physical Chemistry Chemical Physics : PCCP·Milad RaykaShant Shahbazian
Jun 4, 2020·The Journal of Chemical Physics·Andrea MuoloMarkus Reiher
May 10, 2019·The Journal of Chemical Physics·Daniel Mejía-Rodríguez, Aurélien de la Lande

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Software Mentioned

XCHF
NEO
hspace
GAMESS
DFT

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