Density functional theory (DFT) is a quantum mechanical computational technique used to determine the electronic structure and related properties of many-body systems, such as molecules, solids, and surfaces, by expressing the ground-state energy as a functional of the electron density rather than the many-electron wavefunction. In practice, DFT solves the Kohn–Sham equations, mapping the interacting electron problem to an auxiliary non-interacting system subject to an effective potential that includes exchange-correlation effects via approximate functionals (e.g., LDA, GGA, hybrid functionals). DFT is widely used to compute equilibrium geometries, reaction energies, band structures, and response properties with relatively favorable scaling.
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