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

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Abstract

We present the Optimized Workflow for Electronic and Thermoelectric Properties
(OWETP) python notebook, which uses Density Functional Theory (DFT) as implemented in
the Quantum Espresso code for electronic properties of materials. The OWETP python
notebook also enables connecting to the Materials Project database, and the nanoHUB tool
Landauer Transport Properties (LanTraP) for thermoelectric calculations.

Cite this work

Researchers should cite this work as follows:

  • Gustavo Javier; Austin Zadoks; David M Guzman; Alejandro Strachan (2018), "Optimized Workflow for Electronic and Thermoelectric Properties," http://nanohub.org/resources/owetp. (DOI: 10.4231/D32F7JT3Q).

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  1. nanoelectronics