Research Data Leeds Repository

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

Citation

Symonds, Christopher and Shalashilin, Dmitrii (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/10.5518/570¹

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 chemistry2 F000 - Physical sciences > F300 - Physics > F320 - Chemical physics3 F000 - Physical sciences > F300 - Physics > F340 - Mathematical & theoretical physics > F343 - Computational physics4
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry5 Faculty of Environment > School of Earth and Environment6
Related resources:	Location Type https://doi.org/10.1063/1.50205677 Publication https://eprints.whiterose.ac.uk/130648/8 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	17 May 2019 15:38
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/5239
Additional details Additional details Creators or authors: 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/0000-0001-7952-380510 University of Leeds https://ror.org/024mrxd33 ror Shalashilin, Dmitrii https://orcid.org/0000-0001-6104-127711 University of Leeds https://ror.org/024mrxd33 ror 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 Metadata 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: C.C.Symonds@leeds.ac.uk12 Last Modified: 03 Sep 2024 11:49

Files

Data

Fig_1-2-5-7_a-Case1-MCEv2.zip [1MB] 13 Fig_1-2-5-7_a-Case1-MCEv2.zip [1MB] 14 Fig_1-2-5-7_a-Case1-MCEv2.zip [1MB] 15 Security: Anyone File name: Fig_1-2-5-7_a-Case1-MCEv2.zip16 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] 17 Fig_1-2-5-7_b-Case2-MCEv2.zip [5MB] 18 Fig_1-2-5-7_b-Case2-MCEv2.zip [5MB] 19 Security: Anyone File name: Fig_1-2-5-7_b-Case2-MCEv2.zip20 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] 21 Fig_3-8_-MCEv1-Ovrlp.zip [417kB] 22 Fig_3-8_-MCEv1-Ovrlp.zip [417kB] 23 Security: Anyone File name: Fig_3-8_-MCEv1-Ovrlp.zip24 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] 25 Fig_3-8_-MCEv2-Ovrlp.zip [444kB] 26 Fig_3-8_-MCEv2-Ovrlp.zip [444kB] 27 Security: Anyone File name: Fig_3-8_-MCEv2-Ovrlp.zip28 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] 29 Fig1a-Case1-MCEv1-Swarms.zip [1MB] 30 Fig1a-Case1-MCEv1-Swarms.zip [1MB] 31 Security: Anyone File name: Fig1a-Case1-MCEv1-Swarms.zip32 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] 33 Fig1b-Case2-MCEv1-Swarms.zip [5MB] 34 Fig1b-Case2-MCEv1-Swarms.zip [5MB] 35 Security: Anyone File name: Fig1b-Case2-MCEv1-Swarms.zip36 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] 37 Fig2a-1bf-8000_Reps.zip [3MB] 38 Fig2a-1bf-8000_Reps.zip [3MB] 39 Security: Anyone File name: Fig2a-1bf-8000_Reps.zip40 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] 41 Fig2b-1bf-5600_Reps.zip [8MB] 42 Fig2b-1bf-5600_Reps.zip [8MB] 43 Security: Anyone File name: Fig2b-1bf-5600_Reps.zip44 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] 45 Fig4-MCEv1-Denmap.zip [16MB] 46 Fig4-MCEv1-Denmap.zip [16MB] 47 Security: Anyone File name: Fig4-MCEv1-Denmap.zip48 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] 49 Fig4-MCEv2-Denmap.zip [19MB] 50 Fig4-MCEv2-Denmap.zip [19MB] 51 Security: Anyone File name: Fig4-MCEv2-Denmap.zip52 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] 53 Fig5a-MCEv2-TRAIN.zip [3MB] 54 Fig5a-MCEv2-TRAIN.zip [3MB] 55 Security: Anyone File name: Fig5a-MCEv2-TRAIN.zip56 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] 57 Fig5b-MCEv2-TRAIN.zip [10MB] 58 Fig5b-MCEv2-TRAIN.zip [10MB] 59 Security: Anyone File name: Fig5b-MCEv2-TRAIN.zip60 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] 61 Fig6a-MCEv2-CLONE.zip [2MB] 62 Fig6a-MCEv2-CLONE.zip [2MB] 63 Security: Anyone File name: Fig6a-MCEv2-CLONE.zip64 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] 65 Fig6b-MCEv2-CLONE.zip [4MB] 66 Fig6b-MCEv2-CLONE.zip [4MB] 67 Security: Anyone File name: Fig6b-MCEv2-CLONE.zip68 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] 69 Fig7a-MCMCE.zip [2MB] 70 Fig7a-MCMCE.zip [2MB] 71 Security: Anyone File name: Fig7a-MCMCE.zip72 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] 73 Fig7b-MCMCE.zip [22MB] 74 Fig7b-MCMCE.zip [22MB] 75 Security: Anyone File name: Fig7b-MCMCE.zip76 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] 77 Fig8-MCMCE-Ovrlp.zip [2MB] 78 Fig8-MCMCE-Ovrlp.zip [2MB] 79 Security: Anyone File name: Fig8-MCMCE-Ovrlp.zip80 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] 81 Fig9-MCEv2.zip [1MB] 82 Fig9-MCEv2.zip [1MB] 83 Security: Anyone File name: Fig9-MCEv2.zip84 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] 85 Fig9-MCMCE.zip [3MB] 86 Fig9-MCMCE.zip [3MB] 87 Security: Anyone File name: Fig9-MCMCE.zip88 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] 89 Fig10a-MCEv2.zip [2MB] 90 Fig10a-MCEv2.zip [2MB] 91 Security: Anyone File name: Fig10a-MCEv2.zip92 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] 93 Fig10a-MCMCE.zip [3MB] 94 Fig10a-MCMCE.zip [3MB] 95 Security: Anyone File name: Fig10a-MCMCE.zip96 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] 97 Fig10b-MCEv2.zip [1MB] 98 Fig10b-MCEv2.zip [1MB] 99 Security: Anyone File name: Fig10b-MCEv2.zip100 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] 101 Fig10b-MCMCE.zip [3MB] 102 Fig10b-MCMCE.zip [3MB] 103 Security: Anyone File name: Fig10b-MCMCE.zip104 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] 105 Fig11a-MCEv2.zip [477kB] 106 Fig11a-MCEv2.zip [477kB] 107 Security: Anyone File name: Fig11a-MCEv2.zip108 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] 109 Fig11a-MCMCE.zip [792kB] 110 Fig11a-MCMCE.zip [792kB] 111 Security: Anyone File name: Fig11a-MCMCE.zip112 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] 113 Fig11b-MCEv2.zip [503kB] 114 Fig11b-MCEv2.zip [503kB] 115 Security: Anyone File name: Fig11b-MCEv2.zip116 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] 117 Fig11b-MCMCE.zip [872kB] 118 Fig11b-MCMCE.zip [872kB] 119 Security: Anyone File name: Fig11b-MCMCE.zip120 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] 121 Fig12_a-b_-MCEv2.zip [977kB] 122 Fig12_a-b_-MCEv2.zip [977kB] 123 Security: Anyone File name: Fig12_a-b_-MCEv2.zip124 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] 125 Fig12a-MCMCE.zip [1MB] 126 Fig12a-MCMCE.zip [1MB] 127 Security: Anyone File name: Fig12a-MCMCE.zip128 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] 129 Fig12b-MCMCE.zip [2MB] 130 Fig12b-MCMCE.zip [2MB] 131 Security: Anyone File name: Fig12b-MCMCE.zip132 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] 133 Fig13-MCEv2.zip [2MB] 134 Fig13-MCEv2.zip [2MB] 135 Security: Anyone File name: Fig13-MCEv2.zip136 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] 137 Fig13-MCMCE.zip [6MB] 138 Fig13-MCMCE.zip [6MB] 139 Security: Anyone File name: Fig13-MCMCE.zip140 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] 141 MCTDH_Benchmarks.zip [43kB] 142 MCTDH_Benchmarks.zip [43kB] 143 Security: Anyone File name: MCTDH_Benchmarks.zip144 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] 145 MCE Code [254kB] 146 MCE Code [254kB] 147 Security: Anyone File name: Code.zip148 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

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• 45. https://archive.researchdata.leeds.ac.uk/523/10/Fig4-MCEv1-Denmap.zip
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