High Pressure DFT Data
Tools | 20 Feb 2018 | Contributor(s): Austin Zadoks, Sam Reeve, Karthik Guda Vishnu, Alejandro Strachan
Query and retrieve elastic constants and phase stability data from high-pressure DFT calculations
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.
High Throughput DFT Calculation Resources
Tools | 16 Jun 2017 | Contributor(s): Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan
Python functions / libraries / other resources useful for running High Throughput (query-based) DFT calculations on nanoHUB