Optimized Workflow for Electronic and Thermoelectric Properties

By Gustavo Javier1; Austin Zadoks; David M Guzman; Alejandro Strachan

1. California State University of Los Angeles

Uses Density Functional Theory (DFT) to extract electronic properties of materials and connects to the nanoHUB tool Landauer Transport Properties (LanTraP) for thermoelectric calculations.

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Version 2.0 - published on 16 May 2018

doi:10.4231/D32F7JT3Q cite this

Open source: license | download

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Usage

World usage

Location of all "Optimized Workflow for Electronic and Thermoelectric Properties" Users Since Its Posting

Cumulative Simulation Users

80

3 5 6 7 8 10 11 13 13 14 14 14 14 16 16 16 17 17 17 17 17 18 19 21 22 23 26 27 29 29 30 30 31 31 32 34 35 37 38 41 42 44 44 44 46 46 47 48 48 49 49 49 51 51 51 55 57 61 61 64 65 67 68 70 72 74 74 75 75 77 79 80

Simulation Runs

261

29 27 29 31 33 37 39 43 43 47 47 47 47 63 63 63 65 67 69 69 69 71 73 79 83 87 95 101 113 115 117 117 119 119 121 134 136 140 144 153 155 163 163 163 167 171 173 175 175 177 181 182 188 188 188 196 200 210 210 216 218 224 226 236 243 249 249 251 251 255 259 261
Overview
Average Total
Wall Clock Time 1.3 hours 7.56 days
CPU time 20.56 seconds 47.97 minutes
Interaction Time 46.18 minutes 4.49 days