On nonadiabatic coupling vectors in time-dependent density functional theory

The Journal of Chemical Physics
I TavernelliU Rothlisberger

Abstract

In this note, we show that the development for the calculation of nonadiabatic coupling vectors in the framework of TDDFT introduced by the authors in the series of recent publications [E. Tapavicza et al., Phys. Rev. Lett.98, 023001 (2007); I. Tavernelli et al., J. Chem. Phys.130, 124107 (2009)] is rigorous and fully equivalent to the one proposed by Sugino and co-workers [C. P. Hu et al., J. Chem. Phys.127, 064103 (2007)]. Specific applications of our formulation are also discussed.

References

Feb 19, 1996·Physical Review Letters·M PetersilkaE K Gross
Mar 16, 2007·Physical Review Letters·Enrico TapaviczaUrsula Rothlisberger
Apr 2, 2009·The Journal of Chemical Physics·Ivano TavernelliUrsula Rothlisberger

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Citations

Jan 26, 2011·Physical Chemistry Chemical Physics : PCCP·Basile F E CurchodUrsula Rothlisberger
May 24, 2012·Physical Chemistry Chemical Physics : PCCP·Bastian KlaumünzerPeter Saalfrank
Sep 27, 2013·Physical Chemistry Chemical Physics : PCCP·Enrico TapaviczaFilipp Furche
May 17, 2013·The Journal of Chemical Physics·Basile F E Curchod, Ivano Tavernelli
Apr 17, 2014·The Journal of Chemical Physics·Felipe Franco de CarvalhoIvano Tavernelli
Dec 17, 2015·The Journal of Chemical Physics·F Franco de Carvalho, I Tavernelli
May 25, 2016·Annual Review of Physical Chemistry·Joseph E SubotnikNicole Bellonzi
Jun 3, 2016·The Journal of Chemical Physics·Martín A MosqueraGeorge C Schatz
Jun 17, 2016·The Journal of Chemical Physics·Neepa T Maitra
Dec 14, 2016·Journal of Chemical Theory and Computation·Xing GaoWalter Thiel
Dec 16, 2016·The Journal of Physical Chemistry. a·Basile F E CurchodTodd J Martínez
Jul 2, 2015·Physical Chemistry Chemical Physics : PCCP·Marin SapunarNađa Došlić
Sep 17, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Leticia GonzálezLuis Serrano-Andrés
Sep 17, 2020·Nature Communications·Yu WangJ Fraser Stoddart
Jan 30, 2018·Structural Dynamics·Martin P BircherUrsula Rothlisberger
Apr 30, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Basile F E CurchodIvano Tavernelli
Jan 27, 2021·The Journal of Physical Chemistry. a·Martín A MosqueraGeorge C Schatz
May 17, 2018·Chemical Reviews·Rachel Crespo-Otero, Mario Barbatti
Apr 22, 2014·Inorganic Chemistry·Leon Freitag, Leticia González
Mar 21, 2018·Chemical Reviews·Thomas J PenfoldChristel M Marian
Sep 27, 2012·The Journal of Physical Chemistry. a·Jurica NovakNađa Došlić
Jul 24, 2014·The Journal of Physical Chemistry. B·Deniz TunaWolfgang Domcke
Aug 26, 2014·The Journal of Physical Chemistry. B·Ethan C AlguireJoseph E Subotnik
Apr 19, 2019·Journal of Chemical Theory and Computation·Jógvan Magnus Haugaard OlsenUrsula Rothlisberger
Sep 29, 2021·The Journal of Physical Chemistry. a·Martín A Mosquera

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Software Mentioned

TDDFT

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