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Mahdisadjadi/Self-Consistent Density Functional Theory Calculations with Quantum ESPRESSO.ipynb

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Created May 3, 2016 04:29
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Silicon, Aluminum, Iron, and Graphene are characterized with a popular Fortran implementation of the self-consistent density functional theory -- Quantum ESPRESSO. An introduction to DFT and using QE is given, and results for Silicon are compared with those of previous calculations using the empirical pseudopotential and tight-binding methods.
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