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

Simulation Users

16

3 5 6 7 8 10 11 13 13 14 14 14 14 16 16

Users By Organization Type
Type Users
Unidentified 8 (50%)
Educational - University 7 (43.75%)
Educational - Pre-College 1 (6.25%)
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

63

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Overview
Average Total
Wall Clock Time 12.5 minutes 7.29 hours
CPU time 19.64 seconds 11.45 minutes
Interaction Time 14.92 minutes 8.7 hours