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

36

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 36

Users By Organization Type
Type Users
Unidentified 27 (75%)
Educational - University 8 (22.22%)
Educational - Pre-College 1 (2.78%)
Users by Country of Residence
Country Users
us UNITED STATES 4 (50%)
eg EGYPT 1 (12.5%)
jp JAPAN 1 (12.5%)
in INDIA 1 (12.5%)
tw TAIWAN 1 (12.5%)

Simulation Runs

138

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 95 101 113 115 117 117 119 119 121 134 136 138
Overview
Average Total
Wall Clock Time 28.9 minutes 1.47 days
CPU time 18.52 seconds 22.53 minutes
Interaction Time 43.49 minutes 2.2 days