MatSci-SAMhttps://w3id.org/matsci-sam/vocabulary/id4/density_functional_theory_dft/definitions/1A computational method used to simulate materials (or molecules) on an atomic scale. A charge density is guessed, then updated until it is no longer changing. The results include energy and per-atom forces and can be post-processed to calculate elastic properties, band structures, and more.
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DFT was used to calculate the electronic band structure of silicon.
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