Computational Techniques for Accelerated Materials Discovery
Description:
Increasing ubiquity of computational resources has enabled simulation of complex electronic systems and modern materials. The PAOFLOW software package is a tool designed to construct and analyze tight binding Hamiltonians from the solutions of DFT calculations. PAOFLOW leverages localized basis sets to greatly reduce computational costs of post-processing QE simulation results, enabling efficient determination of properties such as electronic density, band structures in the presence of electric…
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Date:
December 2021
Creator:
Cerasoli, Franklin
Partner:
UNT Libraries