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.
Operating Ab Initio simulation tools can be a convoluted process due to their sometimes complex infrastructure. Furthermore, the output files produced by simulation engines are not always compatible as input files for other simulation engines. In this effort, we present a python notebook that invokes the functionalities of two external tools, the Materials Project database and the nanoHUB Landauer Transport Properties (LanTraP) simulation tool. With the Materials Project database, we can query the structures and other properties of the materials we want to simulate. We perform electronic structure calculations using Quantum Espresso, and we connect to LanTraP to perform thermoelectric calculations. We also implement the ability to check our results against experimental and theoretical values from the Materials Project database. We present two study cases, the structural properties of Transition Metal Dichalcogenides (TMDs) and thermoelectric properties of CuAlO2 to validate the performance of the tool.
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Purdue University, West Lafayette, IN