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

57

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 57

Simulation Runs

200

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Overview
Average Total
Wall Clock Time 1.4 hours 6.29 days
CPU time 17.85 seconds 32.13 minutes
Interaction Time 56.8 minutes 4.26 days