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 Coherent potential approximation Korringa-Kohn-Rostoker Complex Kohn variational method 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 Degenerate ground states Hohenberg-Kohn theorems Density Functional Theory and the Kohn-Sham Equation Density Hohenberg-Kohn theorems 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 Hohenberg-Kohn theorem 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 Hohenberg-Kohn theorem 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 correlation Hohenberg-Kohn theorem Electron density Hohenberg-Kohn theorems Electron density Hohenberg-Kohn-Sham equations Electron density Kohn-Sham theory Electronic Kohn-Sham energy Electronic structure Korringa-Kohn-Rostoker method 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 Giant Kohn anomaly Hamiltonian operator Kohn-Sham Hardness Hohenberg-Kohn theorem Hermitian Kohn-Sham Highest occupied orbital Kohn-Sham theory Hohenberg and Kohn Hohenberg and Kohn theorem Hohenberg-Kohn Hohenberg-Kohn and Two Other Density Theorems Hohenberg-Kohn functional Hohenberg-Kohn principle Hohenberg-Kohn properties Hohenberg-Kohn relations Hohenberg-Kohn theorem Hohenberg-Kohn theorem energy surfaces Hohenberg-Kohn theorem ground-state electron density Hohenberg-Kohn theorem, electronic Hohenberg-Kohn theorem, electronic kinetic energy Hohenberg-Kohn theorem, wave function Hohenberg-Kohn theorem, wave function calculations Hohenberg-Kohn theorems exchange correlation functional energy Hohenberg-Kohn theorems local density approximation Hohenberg-Kohn theorems orbital functional theory Hohenberg-Kohn theorems relationship Hohenberg-Kohn theorems theory Hohenberg-Kohn theorems uniqueness Hohenberg-Kohn theory Hohenberg-Kohn theory definition Hohenberg-Kohn theory energy density functionals Hohenberg-Kohn variational theorem Hohenberg-Kohn “existence theorems 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 Formulation Kohn Sham exchange-correlation Kohn Sham theorem Kohn and Sham Kohn anomalies Kohn approach Kohn equations Kohn expression Kohn functional Kohn linear scaling techniques Kohn matrix Kohn operator Kohn orbital energies Kohn orbitals Kohn potential Kohn unrestricted formalism Kohn variation principle Kohn variational method Kohn variational method formation Kohn variational method scattering Kohn variational principle Kohn variational theory Kohn, David Kohn, Walter Kohn-Rostoker variational principle Kohn-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 Korringa, Kohn, Rostoker Korringa, Kohn, and Rostoker Korringa-Kohn-Rostocker Korringa-Kohn-Rostoker Green-function method Korringa-Kohn-Rostoker method Lang and Kohn Lang-Kohn theory Luttinger-Kohn Hamiltonian Molecular orbitals Kohn-Sham Operator Kohn-Sham, Orbitals self-consistent, Kohn-Sham, structure Pores of Kohn Reference state Kohn-Sham Relativistic Dirac-Kohn-Sham method Relativistic Hohenberg-Kohn Theorem Restricted Open-Shell Kohn-Sham Theory (ROKS) Restricted ensemble Kohn-Sham Restricted open-shell Kohn-Sham Restricted open-shell Kohn-Sham ROKS) S-Matrix Kohn method S-matrix version of the Hulthen-Kohn-variational principle 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 First Hohenberg-Kohn Theorem Proof of Existence The Four-Component Kohn-Sham Model The Hohenberg-Kohn Existence Theorem The Hohenberg-Kohn Theorem The Hohenberg-Kohn Theorem for Degenerate Ground States The Hohenberg-Kohn Theorem for Relativistic -Particle Systems The Hohenberg-Kohn Variational Theorem The Hulthen-Kohn variational principle 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 The Second Hohenberg-Kohn Theorem Variational Principle The complex Kohn method 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 Two important Hohenberg-Kohn theorems Unrestricted Kohn-Sham approach Variational principles Hulthen-Kohn Variational principles complex Kohn Wave function Kohn-Sham