Research Data Leeds Repository

Computational data for the simulation of cases of the Spin Boson Model using the Multiconfigurational Ehrenfest method - dataset

Symonds, Christopher and Shalashilin, Dmitry (2019) Computational data for the simulation of cases of the Spin Boson Model using the Multiconfigurational Ehrenfest method - dataset. University of Leeds. [Dataset] https://doi.org/10.5518/570

Dataset description

This data gives input and output files for simulations carried out using the Multiconfigurational Ehrenfest method to show the importance of sampling methods such as cloning and trains, and how the use of these techniques in the "Multiple Cloning" scheme can allow the MCEv2 method to generate results which are converged to benchmark calculations where previously this was not possible. Included also is the source code of the program used to generate these data files.

Keywords:	Multiconfigurational Ehrenfest, AIMC, QDD, Spin Boson
Subjects:	F000 - Physical sciences > F100 - Chemistry > F170 - Physical chemistry F000 - Physical sciences > F300 - Physics > F320 - Chemical physics F000 - Physical sciences > F300 - Physics > F340 - Mathematical & theoretical physics > F343 - Computational physics
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry Faculty of Environment > School of Earth and Environment
Related resources:	Location Type https://doi.org/10.1063/1.5020567 Publication http://eprints.whiterose.ac.uk/130648/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	17 May 2019 15:38
URI:	http://archive.researchdata.leeds.ac.uk/id/eprint/523
Additional details Additional details Creators: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Symonds, Christopher https://orcid.org/0000-0001-7952-3805 School of Chemistry, University of Leeds School of Earth and Environment, University of Leeds Shalashilin, Dmitry https://orcid.org/0000-0001-6104-1277 School of Chemistry, University of Leeds Type of data: Dataset Research funders: Leverhulme Trust, EPSRC, EPSRC Grant numbers: RPG-2015-190, EP/N007549/1, EP/P021123/1 Publication date: 2019 Resource language: English Research project title: Understanding the mechanisms of photostability of biochemical building blocks from quantum simulation and imaging experiments Publisher: University of Leeds Contact Email Address: C.C.Symonds@leeds.ac.uk Last Modified: 10 Jun 2020 17:11

Files

Data

Fig_1-2-5-7_a-Case1-MCEv2.zip [1MB] Fig_1-2-5-7_a-Case1-MCEv2.zip [1MB] Fig_1-2-5-7_a-Case1-MCEv2.zip [1MB] Visible to: Anyone File name: Fig_1-2-5-7_a-Case1-MCEv2.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2 plots in figures 1a, 2a, 5a, 6a & 7a Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Fig_1-2-5-7_b-Case2-MCEv2.zip [5MB] Fig_1-2-5-7_b-Case2-MCEv2.zip [5MB] Fig_1-2-5-7_b-Case2-MCEv2.zip [5MB] Visible to: Anyone File name: Fig_1-2-5-7_b-Case2-MCEv2.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2 plots in figures 1b, 2b, 5b, 6b & 7b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 5MB

Fig_3-8_-MCEv1-Ovrlp.zip [417kB] Fig_3-8_-MCEv1-Ovrlp.zip [417kB] Fig_3-8_-MCEv1-Ovrlp.zip [417kB] Visible to: Anyone File name: Fig_3-8_-MCEv1-Ovrlp.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv1 plots in figures 3 & 8 Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 417kB

Fig_3-8_-MCEv2-Ovrlp.zip [444kB] Fig_3-8_-MCEv2-Ovrlp.zip [444kB] Fig_3-8_-MCEv2-Ovrlp.zip [444kB] Visible to: Anyone File name: Fig_3-8_-MCEv2-Ovrlp.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2 plots in figures 3 & 8 Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 444kB

Fig1a-Case1-MCEv1-Swarms.zip [1MB] Fig1a-Case1-MCEv1-Swarms.zip [1MB] Fig1a-Case1-MCEv1-Swarms.zip [1MB] Visible to: Anyone File name: Fig1a-Case1-MCEv1-Swarms.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv1 plot in figure 1a Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Fig1b-Case2-MCEv1-Swarms.zip [5MB] Fig1b-Case2-MCEv1-Swarms.zip [5MB] Fig1b-Case2-MCEv1-Swarms.zip [5MB] Visible to: Anyone File name: Fig1b-Case2-MCEv1-Swarms.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv1 plot in figure 1b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 5MB

Fig2a-1bf-8000_Reps.zip [3MB] Fig2a-1bf-8000_Reps.zip [3MB] Fig2a-1bf-8000_Reps.zip [3MB] Visible to: Anyone File name: Fig2a-1bf-8000_Reps.zip Content type: Data Description: Input files, output files and preliminary plots used to make the single gaussian Ehrenfest plot in figure 2a Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 3MB

Fig2b-1bf-5600_Reps.zip [8MB] Fig2b-1bf-5600_Reps.zip [8MB] Fig2b-1bf-5600_Reps.zip [8MB] Visible to: Anyone File name: Fig2b-1bf-5600_Reps.zip Content type: Data Description: Input files, output files and preliminary plots used to make the single gaussian Ehrenfest plot in figure 2b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 8MB

Fig4-MCEv1-Denmap.zip [16MB] Fig4-MCEv1-Denmap.zip [16MB] Fig4-MCEv1-Denmap.zip [16MB] Visible to: Anyone File name: Fig4-MCEv1-Denmap.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv1 density map plots in figure 4 Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 16MB

Fig4-MCEv2-Denmap.zip [19MB] Fig4-MCEv2-Denmap.zip [19MB] Fig4-MCEv2-Denmap.zip [19MB] Visible to: Anyone File name: Fig4-MCEv2-Denmap.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2 density map plots in figure 4 Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 19MB

Fig5a-MCEv2-TRAIN.zip [3MB] Fig5a-MCEv2-TRAIN.zip [3MB] Fig5a-MCEv2-TRAIN.zip [3MB] Visible to: Anyone File name: Fig5a-MCEv2-TRAIN.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2-with-Trains plot in figure 5a Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 3MB

Fig5b-MCEv2-TRAIN.zip [10MB] Fig5b-MCEv2-TRAIN.zip [10MB] Fig5b-MCEv2-TRAIN.zip [10MB] Visible to: Anyone File name: Fig5b-MCEv2-TRAIN.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2-with-Trains plot in figure 5b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 10MB

Fig6a-MCEv2-CLONE.zip [2MB] Fig6a-MCEv2-CLONE.zip [2MB] Fig6a-MCEv2-CLONE.zip [2MB] Visible to: Anyone File name: Fig6a-MCEv2-CLONE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2-with-Cloning plot in figure 6a Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Fig6b-MCEv2-CLONE.zip [4MB] Fig6b-MCEv2-CLONE.zip [4MB] Fig6b-MCEv2-CLONE.zip [4MB] Visible to: Anyone File name: Fig6b-MCEv2-CLONE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2-with-Cloning plot in figure 6b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 4MB

Fig7a-MCMCE.zip [2MB] Fig7a-MCMCE.zip [2MB] Fig7a-MCMCE.zip [2MB] Visible to: Anyone File name: Fig7a-MCMCE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCMCE plot in figure 7a Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Fig7b-MCMCE.zip [22MB] Fig7b-MCMCE.zip [22MB] Fig7b-MCMCE.zip [22MB] Visible to: Anyone File name: Fig7b-MCMCE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCMCE plot in figure 7b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 22MB

Fig8-MCMCE-Ovrlp.zip [2MB] Fig8-MCMCE-Ovrlp.zip [2MB] Fig8-MCMCE-Ovrlp.zip [2MB] Visible to: Anyone File name: Fig8-MCMCE-Ovrlp.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCMCE plot in figure 8 Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Fig9-MCEv2.zip [1MB] Fig9-MCEv2.zip [1MB] Fig9-MCEv2.zip [1MB] Visible to: Anyone File name: Fig9-MCEv2.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2 plot in figure 9 Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Fig9-MCMCE.zip [3MB] Fig9-MCMCE.zip [3MB] Fig9-MCMCE.zip [3MB] Visible to: Anyone File name: Fig9-MCMCE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCMCE plot in figure 9 Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 3MB

Fig10a-MCEv2.zip [2MB] Fig10a-MCEv2.zip [2MB] Fig10a-MCEv2.zip [2MB] Visible to: Anyone File name: Fig10a-MCEv2.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2 plot in figure 10a Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Fig10a-MCMCE.zip [3MB] Fig10a-MCMCE.zip [3MB] Fig10a-MCMCE.zip [3MB] Visible to: Anyone File name: Fig10a-MCMCE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCMCE plot in figure 10a Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 3MB

Fig10b-MCEv2.zip [1MB] Fig10b-MCEv2.zip [1MB] Fig10b-MCEv2.zip [1MB] Visible to: Anyone File name: Fig10b-MCEv2.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2 plot in figure 10b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Fig10b-MCMCE.zip [3MB] Fig10b-MCMCE.zip [3MB] Fig10b-MCMCE.zip [3MB] Visible to: Anyone File name: Fig10b-MCMCE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCMCE plot in figure 10b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 3MB

Fig11a-MCEv2.zip [477kB] Fig11a-MCEv2.zip [477kB] Fig11a-MCEv2.zip [477kB] Visible to: Anyone File name: Fig11a-MCEv2.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2 plot in figure 11a Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 477kB

Fig11a-MCMCE.zip [792kB] Fig11a-MCMCE.zip [792kB] Fig11a-MCMCE.zip [792kB] Visible to: Anyone File name: Fig11a-MCMCE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCMCE plot in figure 11a Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 792kB

Fig11b-MCEv2.zip [503kB] Fig11b-MCEv2.zip [503kB] Fig11b-MCEv2.zip [503kB] Visible to: Anyone File name: Fig11b-MCEv2.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2 plot in figure 11b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 503kB

Fig11b-MCMCE.zip [872kB] Fig11b-MCMCE.zip [872kB] Fig11b-MCMCE.zip [872kB] Visible to: Anyone File name: Fig11b-MCMCE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCMCE plot in figure 11b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 872kB

Fig12_a-b_-MCEv2.zip [977kB] Fig12_a-b_-MCEv2.zip [977kB] Fig12_a-b_-MCEv2.zip [977kB] Visible to: Anyone File name: Fig12_a-b_-MCEv2.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2 plots in figures 12a & 12b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 977kB

Fig12a-MCMCE.zip [1MB] Fig12a-MCMCE.zip [1MB] Fig12a-MCMCE.zip [1MB] Visible to: Anyone File name: Fig12a-MCMCE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCMCE plot in figure 12a Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

Fig12b-MCMCE.zip [2MB] Fig12b-MCMCE.zip [2MB] Fig12b-MCMCE.zip [2MB] Visible to: Anyone File name: Fig12b-MCMCE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCMCE plot in figure 12b Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Fig13-MCEv2.zip [2MB] Fig13-MCEv2.zip [2MB] Fig13-MCEv2.zip [2MB] Visible to: Anyone File name: Fig13-MCEv2.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCEv2 plot in figure 13 Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Fig13-MCMCE.zip [6MB] Fig13-MCMCE.zip [6MB] Fig13-MCMCE.zip [6MB] Visible to: Anyone File name: Fig13-MCMCE.zip Content type: Data Description: Input files, output files and preliminary plots used to make the MCMCE plot in figure 13 Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 6MB

MCTDH_Benchmarks.zip [43kB] MCTDH_Benchmarks.zip [43kB] MCTDH_Benchmarks.zip [43kB] Visible to: Anyone File name: MCTDH_Benchmarks.zip Content type: Data Description: MCTDH Benchmark datafiles used in various plots. Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 43kB

Program

MCE Code [254kB] MCE Code [254kB] MCE Code [254kB] Visible to: Anyone File name: Code.zip Content type: Program Description: Source Code, build files and running scripts for the MCE program used to generate all the output data below, along with sample input files. Mime-Type: application/zip License: MIT License File size: 254kB