Binding and electronic structure of Si with density functional theory
12 Jul 2019 | Contributor(s): David M Guzman, Alejandro Strachan
In this tutorial you will use density functional theory to explore:Binding energy of crystalline siliconElectronic structure, development of its band structureExplore the development of the bandgap
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
Multi-Scale Quantum Simulations of Conductive Bridging RAM
Online Presentations | 30 Oct 2015 | Contributor(s): Michael Povolotskyi, nicolas onofrio, David M Guzman, Alejandro Strachan, Gerhard Klimeck
IWCE 2015 presentation.
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