Quasi-Diabatic Representation for Nonadiabatic Dynamics Propagation

Journal of Chemical Theory and Computation
Arkajit MandalPengfei Huo

Abstract

We develop a nonadiabatic dynamics propagation scheme that allows interfacing diabatic quantum dynamics methods with commonly used adiabatic electronic structure calculations. This scheme uses adiabatic states as the quasi-diabatic (QD) states during a short-time quantum dynamics propagation. At every dynamical propagation step, these QD states are updated based on a new set of adiabatic basis. Using the partial linearized density matrix (PLDM) path-integral method as one specific example for diabatic dynamics approaches, we demonstrate the accuracy of the QD scheme with a wide range of model nonadiabatic systems as well as the on-the-fly propagations with density functional tight-binding (DFTB) calculations. This study opens the possibility to combine accurate diabatic quantum dynamics methods with adiabatic electronic structure calculations for nonadiabatic dynamics propagations.

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Citations

Aug 3, 2018·The Journal of Chemical Physics·Juan Sebastián Sandoval CPengfei Huo
Jul 1, 2019·The Journal of Chemical Physics·Sutirtha N Chowdhury, Pengfei Huo
Oct 24, 2019·The Journal of Chemical Physics·Justin Provazza, David F Coker
Apr 24, 2020·The Journal of Chemical Physics·Gareth W Richings, Scott Habershon
Nov 30, 2019·Physical Chemistry Chemical Physics : PCCP·Jie ZhengZhenggang Lan
Mar 3, 2020·The Journal of Chemical Physics·Johan E Runeson, Jeremy O Richardson
Apr 22, 2019·The Journal of Chemical Physics·Weiwei XieWolfgang Domcke
Dec 29, 2020·Physical Chemistry Chemical Physics : PCCP·Sandra E Brown, Farnaz A Shakib
Nov 22, 2020·The Journal of Chemical Physics·Jonathan R Mannouch, Jeremy O Richardson
Nov 22, 2020·The Journal of Chemical Physics·Jonathan R Mannouch, Jeremy O Richardson
Feb 10, 2021·Annual Review of Physical Chemistry·Michele NottoliBenedetta Mennucci
Sep 3, 2019·The Journal of Physical Chemistry Letters·Arkajit Mandal, Pengfei Huo
Oct 27, 2020·The Journal of Physical Chemistry. a·Gareth W Richings, Scott Habershon
Feb 28, 2019·The Journal of Physical Chemistry. a·Arkajit MandalPengfei Huo
Nov 2, 2019·The Journal of Physical Chemistry Letters·Wanghuai ZhouPengfei Huo
May 28, 2020·Journal of Chemical Theory and Computation·Yinan ShuDonald G Truhlar
Sep 28, 2018·The Journal of Physical Chemistry Letters·Alberto TorresLuis G C Rego
Jan 13, 2021·The Journal of Physical Chemistry. a·Sharma S R K C Yamijala, Pengfei Huo
Sep 3, 2021·The Journal of Chemical Physics·Braden M WeightPengfei Huo

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