The effect of sampling techniques used in the multiconfigurational Ehrenfest method

The Journal of Chemical Physics
C SymondsDmitrii V Shalashilin

Abstract

In this paper, we compare and contrast basis set sampling techniques recently developed for use in the ab initio multiple cloning method, a direct dynamics extension to the multiconfigurational Ehrenfest approach, used recently for the quantum simulation of ultrafast photochemistry. We demonstrate that simultaneous use of basis set cloning and basis function trains can produce results which are converged to the exact quantum result. To demonstrate this, we employ these sampling methods in simulations of quantum dynamics in the spin boson model with a broad range of parameters and compare the results to accurate benchmarks.

References

May 5, 2007·The Journal of Chemical Physics·Eva Martin-Fierro, Eli Pollak
Feb 13, 2008·The Journal of Chemical Physics·Dmitrii V Shalashilin, Mark S Child
Dec 20, 2012·The Journal of Chemical Physics·Kenichiro Saita, Dmitrii V Shalashilin
Sep 3, 2013·Physical Chemistry Chemical Physics : PCCP·Kenichiro SaitaDmitrii V Shalashilin
Aug 12, 2014·The Journal of Chemical Physics·Dmitry V MakhovDmitrii V Shalashilin
Dec 20, 2014·Physical Chemistry Chemical Physics : PCCP·Dmitry V MakhovDmitrii V Shalashilin
Feb 22, 2018·Chemical Reviews·Basile F E Curchod, Todd J Martínez

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Citations

May 2, 2019·Physical Chemistry Chemical Physics : PCCP·Christopher C SymondsDmitrii V Shalashilin
Apr 1, 2019·The Journal of Chemical Physics·V M FreixasS Fernandez-Alberti
Sep 10, 2018·The Journal of Chemical Physics·Andrew J JenkinsMichael A Robb
Mar 18, 2021·The Journal of Physical Chemistry Letters·Victor M FreixasSergei Tretiak
Apr 21, 2020·The Journal of Physical Chemistry. B·V M FreixasS Fernandez-Alberti

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