Density functional theory (DFT) is a computational Added: modeling method that uRemoved: tilizAdded: ses electron Removed: charge densitiesAdded: density as the fundamental variable to approximate the ground-state electronic structure Removed: and properties of materials, bypassing the explicitAdded: of many-body systems, replacing the complex many-electron wavefunction with a functional of the density to simplify the solution of the Removed: many-body Schrödinger equation.
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Removed: A 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 moreAdded: Density functional theory (DFT) is a computational method that utilizes electron charge densities to approximate the ground-state electronic structure and properties of materials, bypassing the explicit solution of the many-body Schrödinger equation.
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It would be helpful if this definition mentioned charge densities and gave some high-level insight into how solutions to the Schrödinger equation are approximated.Legacy association inferred