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

14

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

Users By Organization Type
Type Users
Educational - University 10 (71.43%)
Industry 2 (14.29%)
Educational - Pre-College 1 (7.14%)
National Lab 1 (7.14%)
Users by Country of Residence
Country Users
us UNITED STATES 5 (50%)
eg EGYPT 1 (10%)
in INDIA 1 (10%)
jp JAPAN 1 (10%)
pk PAKISTAN 1 (10%)
tw TAIWAN 1 (10%)

Simulation Runs

47

29 27 29 31 33 37 39 43 43 47 47 47 47 53
Overview
Average Total
Wall Clock Time 376.03 days 17673.33 days
CPU time 10.63 seconds 8.32 minutes
Interaction Time 8.9 minutes 6.97 hours