URE Experience - DFT Thermoelectric Calculations
Online Presentations | 15 Apr 2022 | Contributor(s): Gustavo Javier
Gustavo discusses his experience in the 2015 NCN URE program and his work to develop a thermoelectric simulation for the nanoHBU tool DFT Material Properties Simulator . Gustavo Javier now teaches high school physics in the Los Angeles area.The DFT Material Properties Simulator can compute...
Thermoelectric Properties from Ab Initio Calculations: From DTFMatProp to LanTraP
Online Presentations | 06 Sep 2017 | Contributor(s): Gustavo Javier
As nanoscales become accessible to experimentalists, atomistic simulations of materials are becoming increasingly important for the prediction and design of materials properties. Recently, the search for energy efficient materials has driven the development of new theoretical methods, such as the...
Electronic and Thermoelectric Characterization of Materials from Ab Initio Calculations
Online Presentations | 15 Aug 2017 | Contributor(s): Gustavo Javier, David M Guzman, Austin Jacob Zadoks, Alejandro Strachan
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...
Optimized Workflow for Electronic and Thermoelectric Properties
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Tools | 14 Aug 2017 | Contributor(s): Gustavo Javier, Austin Zadoks, David M Guzman, Alejandro Strachan
Uses Density Functional Theory (DFT) to extract electronic properties of materials and connects to the nanoHUB tool Landauer Transport Properties (LanTraP) for thermoelectric calculations.
DFT Material Properties Simulator
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Tools | 21 Jul 2015 | Contributor(s): Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao, Robert Joseph Appleton
Compute electronic and mechanical properties of materials from DFT calculations with 1-Click
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