Self-Consistent Equations Including Exchange and Correlation Effects

By W. Kohn, L. Sham. 1965

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Machine learning of molecular electronic properties in chemical compound space (2013, methodology): “The resulting geometries were relaxed using the PBE approximation [20] to Kohn-Sham density functional theory (DFT) [21] in a converged numerical basis, as implemented in the FHI-aims code [22] (tight settings/tier2 basis set).”
Wavelet Scattering Regression of Quantum Chemical Energies (2016, methodology): “The errors of such hybrid DFT methods are in the range of 3 to 5 kcal/mol [40, 28] relative to experimental energies (mean absolute error).”
Can the Earth's dynamo run on heat alone? (2003, unknown): “The quantum mechanics calculations for the electrons are based on density functional theory (DFT) (Hohenberg & Kohn 1964; Kohn & Sham 1965), which is a formulation of quantum mechanics alternative to the Schrödinger equation.”
Designing meaningful density functional theory calculations in materials science—a primer (2004, methodology): “Instead of solving the complicated real system of interacting electrons in an external potential, v(r), we solve a much simpler, but equivalent, fictitious system of non-interacting ‘Kohn–Sham particles’ in an effective potential, veff(r) (see figure 1).”