SEARCH Articles Figures Tables Beyond Two-Body Interaction Fragment-Localized Kohn-Sham Orbitals via a Singles-CI Procedure Calculations Dirac-Kohn-Sham Canonical Kohn-Sham orbitals Charge density Kohn-Sham Constrained Search Method for Constructing Kohn-Sham Potentials Correlation energy Kohn-Sham theory, physical Coupled perturbed Kohn-Sham theory Coupled perturbed-Kohn Sham Coupled perturbed-Kohn Sham method Coupled-perturbed Kohn-Sham equations Current DFT Methods The Kohn-Sham Approach DFT as an effective single-body theory The Kohn-Sham equations Definitions Within Kohn-Sham Theory Density Functional Theory and the Kohn-Sham Equation Density Kohn-Sham formulation Density function method Kohn-Sham orbital Density function theory Kohn-Sham orbitals Density functional Kohn-Sham equations Density functional Kohn-Sham orbitals Density functional theory Kohn-Sham approach Density functional theory Kohn-Sham approximation Density functional theory Kohn-Sham construction Density functional theory Kohn-Sham equations Density functional theory Kohn-Sham method Density functionals Slater-Kohn-Sham-type methods Density matrices Kohn-Sham Density-functional theory and Kohn-Sham orbitals Derivation Kohn-Sham model Derivation of the Kohn-Sham equations Dirac-Kohn-Sham method Dirac-Kohn-Sham relativistic wave functions Effective Kohn-Sham potential Electron density Hohenberg-Kohn-Sham equations Electron density Kohn-Sham theory Electronic Kohn-Sham energy Electronic structure methods Kohn-Sham equations Electronic structure, Kohn-Sham Energy Kohn-Sham theory, physical Exact Kohn-Sham potentials Exchange energy Kohn-Sham theory, physical Exchange potential Kohn-Sham Exchange potential from Kohn-Sham equations Excited Kohn-Sham determinants Extended Kohn-Sham Extended Kohn-Sham hardness Extended Kohn-Sham method Fragment Localized Kohn-Sham orbitals Fukui function Kohn-Sham potential Full Solution of the Kohn-Sham Equations Generalized Kohn-Sham method Hamiltonian operator Kohn-Sham Hermitian Kohn-Sham Highest occupied orbital Kohn-Sham theory Hohenberg-Kohn-Sham Hohenberg-Kohn-Sham density functional Hohenberg-Kohn-Sham density functional theory Hohenberg-Kohn-Sham equations Hohenberg-Kohn-Sham equations electronic energy Hohenberg-Kohn-Sham formalism Hohenberg-Kohn-Sham theorem Hohenberg-Kohn-Sham theory INDEX Kohn-Sham functional Implementation of Kohn-Sham LCAO Method in Crystals Calculations Is the Kohn-Sham Approach a Single Determinant Method KS-LCAO (Kohn-Sham Linear Model Kohn Kohn Sham exchange-correlation Kohn Sham theorem Kohn and Sham Kohn-Sham DFT Kohn-Sham Density Functional Theory Predicting and Understanding Chemistry Kohn-Sham Energy Functional and Equations Kohn-Sham Equations with Constrained Electron Density Kohn-Sham Fukui functions Kohn-Sham Hamiltonian Kohn-Sham Hamiltonian, matrix element Kohn-Sham Hamiltonian, matrix element calculations Kohn-Sham LCAO Method for Periodic Systems Kohn-Sham MO theory Kohn-Sham Non-interacting System Kohn-Sham Self-consistent Field Methodology Kohn-Sham Theory by Legendre Transforms Kohn-Sham approach Kohn-Sham approximation Kohn-Sham assumption Kohn-Sham atomic orbitals Kohn-Sham chemical potential Kohn-Sham computational methodologies Kohn-Sham construction Kohn-Sham density Kohn-Sham density functional theory Kohn-Sham density functional theory KS-DFT) Kohn-Sham density functional theory procedures Kohn-Sham density functional theory, orbital Kohn-Sham density functional theory, orbital occupation numbers Kohn-Sham derivation Kohn-Sham determinant Kohn-Sham effective Kohn-Sham eigenfunctions Kohn-Sham eigenvalues Kohn-Sham electron density Kohn-Sham energy Kohn-Sham energy expression Kohn-Sham energy functional Kohn-Sham equation Kohn-Sham equation, density Kohn-Sham equations Jellium model Kohn-Sham equations LCAO method Kohn-Sham equations conclusions Kohn-Sham equations defined Kohn-Sham equations exchange energy Kohn-Sham equations introduction Kohn-Sham equations local density approximation Kohn-Sham equations method determination Kohn-Sham equations methodology Kohn-Sham equations numerical basis sets Kohn-Sham equations relativistic Kohn-Sham equations self-consistent solution Kohn-Sham equations solution Kohn-Sham equations solving Kohn-Sham equations total energy Kohn-Sham exchange Kohn-Sham formalism Kohn-Sham formalism, description Kohn-Sham formulation Kohn-Sham formulation of DFT Kohn-Sham framework Kohn-Sham functional Kohn-Sham functionals Kohn-Sham gap Kohn-Sham kinetic energy Kohn-Sham local potential Kohn-Sham matrices Kohn-Sham matrix elements Kohn-Sham method Kohn-Sham method linear-scaling methods Kohn-Sham modifications Kohn-Sham molecular orbital method Kohn-Sham one-electron equations Kohn-Sham orbital Kohn-Sham orbital eigenvalues Kohn-Sham orbital energies Kohn-Sham orbital expansion Kohn-Sham orbitals Kohn-Sham orbitals Density functional theory Kohn-Sham orbitals and potentials for beryllium by means of local scaling transformations Kohn-Sham orbitals requirements Kohn-Sham orbitals theory Kohn-Sham orbitals, comparison Kohn-Sham perturbation theory Kohn-Sham perturbed Kohn-Sham positive-energy Kohn-Sham potential Subject Kohn-Sham potential linear-scaling methods Kohn-Sham potentials Kohn-Sham potentials comparison Kohn-Sham potentials definition Kohn-Sham procedure Kohn-Sham radial wave function Kohn-Sham relation Kohn-Sham representation Kohn-Sham response function Kohn-Sham scheme Kohn-Sham scheme/orbitals Kohn-Sham self-consistent-field Kohn-Sham self-consistent-field methods Kohn-Sham single-particle energies Kohn-Sham system Kohn-Sham theorem, wave function calculations Kohn-Sham theory Kohn-Sham theory Koopmans theorem Kohn-Sham theory Subject Kohn-Sham theory adiabatic connection methods Kohn-Sham theory derivative Kohn-Sham theory electronegativity Kohn-Sham theory exchange-correlation energy functional Kohn-Sham theory field) Kohn-Sham wavefunction, definition Kohn-Sham-Dirac equation Kohn-Sham-Fock operator Kohn-Sham-like equations Kohn-Sham/Hartree-Fock Kohn-Sham/Hartree-Fock model Molecular orbitals Kohn-Sham Operator Kohn-Sham, Orbitals self-consistent, Kohn-Sham, structure Reference state Kohn-Sham Relativistic Dirac-Kohn-Sham method Restricted Open-Shell Kohn-Sham Theory (ROKS) Restricted ensemble Kohn-Sham Restricted open-shell Kohn-Sham Restricted open-shell Kohn-Sham ROKS) Shams Slater-Kohn-Sham potential Solution of the Kohn-Sham-Dirac Equations Solving the Kohn-Sham Equations Spin-restricted open-shell Kohn-Sham Spin-restricted open-shell Kohn-Sham method Spin-unrestricted Kohn—Sham equations Strategies for Solving the Kohn-Sham Equations Summary of Kohn-Sham Spin-Density Functional Theory The Dirac-Kohn-Sham scheme The Four-Component Kohn-Sham Model The Kohn-Sham Approach The Kohn-Sham Auxiliary System of Equations The Kohn-Sham Equations The Kohn-Sham Method The Kohn-Sham Model The Kohn-Sham Molecular Orbital Model The Kohn-Sham Potential is Local The Kohn-Sham Single-particle Equations The Kohn-Sham construction The Kohn-Sham scheme The Kohn-Sham system of non-interacting electrons Time-dependent Kohn-Sham Time-dependent Kohn-Sham equation Time-dependent Kohn-Sham method Time-dependent Kohn-Sham potential Towards Linear Scaling Kohn-Sham Theory Unrestricted Kohn-Sham approach Wave function Kohn-Sham