Symonds, C orcid.org/0000-0001-7952-3805, Kattirtzi, JA and Shalashilin, DV orcid.org/0000-0001-6104-1277 (2018) The effect of sampling techniques used in the multiconfigurational Ehrenfest method. Journal of Chemical Physics, 148 (18). 184113. ISSN 0021-9606
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.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2018 Author(s). This is an open access article under the terms of the Creative Commons Attribution License (CC-BY 4.0), which permits unrestricted use, distribution and reproduction in any medium, provided the original work is properly cited. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
Dates: |
|
Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Environment (Leeds) > School of Earth and Environment (Leeds) > Inst for Climate & Atmos Science (ICAS) (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Funding Information: | Funder Grant number Leverhulme Trust RPG-2015-190 EPSRC EP/N007549/1 EPSRC EP/P021123/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 10 May 2018 14:03 |
Last Modified: | 20 May 2019 18:02 |
Status: | Published |
Publisher: | AIP Publishing |
Identification Number: | 10.1063/1.5020567 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:130648 |
Download
Filename: The effect of sampling techniques used in the multiconfigurational Ehrenfest method.pdf
Licence: CC-BY 4.0