A partially linearized spin-mapping approach for nonadiabatic dynamics. II. Analysis and comparison with related approaches

The Journal of Chemical Physics
Jonathan R Mannouch, Jeremy O Richardson

Abstract

In a previous paper [J. R. Mannouch and J. O. Richardson, J. Chem. Phys. 153, 194109 (2020)], we derived a new partially linearized mapping-based classical-trajectory technique called the spin partially linearized density matrix (spin-PLDM) approach. This method describes the dynamics associated with the forward and backward electronic path integrals using a Stratonovich-Weyl approach within the spin-mapping space. While this is the first example of a partially linearized spin-mapping method, fully linearized spin-mapping is already known to be capable of reproducing dynamical observables for a range of nonadiabatic model systems reasonably accurately. Here, we present a thorough comparison of the terms in the underlying expressions for the real-time quantum correlation functions for spin-PLDM and fully linearized spin mapping in order to ascertain the relative accuracy of the two methods. In particular, we show that spin-PLDM contains an additional term within the definition of its real-time correlation function, which diminishes many of the known errors that are ubiquitous for fully linearized approaches. One advantage of partially linearized methods over their fully linearized counterparts is that the results can be systemat...Continue Reading

References

Sep 16, 2005·The Journal of Chemical Physics·S Bonella, D F Coker
Dec 3, 2008·The Journal of Chemical Physics·Hyojoon KimRaymond Kapral
Dec 2, 2011·The Journal of Chemical Physics·Pengfei Huo, David F Coker
Mar 3, 2012·The Journal of Chemical Physics·Aaron KellyRaymond Kapral
Dec 20, 2012·The Journal of Chemical Physics·Chang-Yu Hsieh, Raymond Kapral
Dec 20, 2012·The Journal of Chemical Physics·Pengfei Huo, David F Coker
Feb 26, 2013·The Journal of Physical Chemistry. a·Stephen J Cotton, William H Miller
Apr 12, 2013·The Journal of Chemical Physics·Chang-Yu Hsieh, Raymond Kapral
Jul 26, 2013·The Journal of Chemical Physics·Jeremy O Richardson, Michael Thoss
Sep 1, 2014·The Journal of Chemical Physics·Stephen J CottonWilliam H Miller
Jan 31, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Raymond Kapral
Apr 10, 2015·The Journal of Chemical Physics·William H Miller, Stephen J Cotton
Jun 16, 2015·Physical Chemistry Chemical Physics : PCCP·Pengfei Huo, Thomas F Miller
Aug 25, 2015·The Journal of Physical Chemistry. a·Stephen J Cotton, William H Miller
Apr 20, 2016·Annual Review of Physical Chemistry·Mi Kyung LeeDavid F Coker
May 18, 2016·The Journal of Chemical Physics·Andrés Montoya-Castillo, David R Reichman
May 18, 2016·The Journal of Chemical Physics·Aaron KellyThomas E Markland
Nov 10, 2016·Faraday Discussions·William H Miller, Stephen J Cotton
May 19, 2017·The Journal of Physical Chemistry Letters·Maria A Castellanos, Pengfei Huo
Aug 16, 2017·The Journal of Chemical Physics·Stephen J CottonWilliam H Miller
Dec 10, 2017·The Journal of Chemical Physics·Sutirtha N Chowdhury, Pengfei Huo
Mar 1, 2018·Journal of Chemical Theory and Computation·Arkajit MandalPengfei Huo
Mar 17, 2018·The Journal of Chemical Physics·Xuecheng TaoThomas F Miller
Feb 24, 2019·The Journal of Chemical Physics·Maximilian A C SallerJeremy O Richardson
Jul 16, 2019·The Journal of Chemical Physics·Xin He, Jian Liu
Aug 3, 2019·The Journal of Chemical Physics·Johan E Runeson, Jeremy O Richardson
Sep 3, 2019·The Journal of Physical Chemistry Letters·Arkajit Mandal, Pengfei Huo
Mar 3, 2020·The Journal of Chemical Physics·Johan E Runeson, Jeremy O Richardson
Jun 9, 2020·The Journal of Chemical Physics·Yakov BraverAndrius Gelzinis
Nov 22, 2020·The Journal of Chemical Physics·Jonathan R Mannouch, Jeremy O Richardson

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Citations

Nov 22, 2020·The Journal of Chemical Physics·Jonathan R Mannouch, Jeremy O Richardson
Apr 4, 2021·The Journal of Chemical Physics·Sutirtha N Chowdhury, Pengfei Huo
Jul 10, 2021·The Journal of Chemical Physics·Duncan BossionPengfei Huo
Jul 17, 2021·The Journal of Chemical Physics·Haifeng LangPhilipp Hauke

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