Category: Density functional theory

Harris functional
In density functional theory (DFT), the Harris energy functional is a non-self-consistent approximation to the Kohn–Sham density functional theory. It gives the energy of a combined system as a functi
Hybrid functional
Hybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a portion of exact exchange from Hartree–Fock theory
Time-dependent density functional theory
Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics of many-body systems in the presence of time-de
Minnesota functionals
Minnesota Functionals (Myz) are a group of highly parameterized approximate exchange-correlation energy functionals in density functional theory (DFT). They are developed by the group of Prof. Donald
Jellium, also known as the uniform electron gas (UEG) or homogeneous electron gas (HEG), is a quantum mechanical model of interacting electrons in a solid where the positive charges (i.e. atomic nucle
Orbital-free density functional theory
In computational chemistry, orbital-free density functional theory is a quantum mechanical approach to electronic structure determination which is based on functionals of the electronic density. It is
Runge–Gross theorem
In quantum mechanics, specifically time-dependent density functional theory, the Runge–Gross theorem (RG theorem) shows that for a many-body system evolving from a given initial wavefunction, there ex
Strictly-Correlated-Electrons density functional theory
The Strictly-Correlated-Electrons (SCE) density functional theory (SCE DFT) approach, originally proposed by Michael Seidl, is a formulation of density functional theory, alternative to the widely use
Pulay stress
The Pulay stress or Pulay forces (named for Peter Pulay) is an error that occurs in the stress tensor (or Jacobian matrix) obtained from self-consistent field calculations (Hartree–Fock or density fun
Thomas–Fermi model
The Thomas–Fermi (TF) model, named after Llewellyn Thomas and Enrico Fermi, is a quantum mechanical theory for the electronic structure of many-body systems developed semiclassically shortly after the
Lattice density functional theory
Lattice density functional theory (LDFT) is a statistical theory used in physics and thermodynamics to model a variety of physical phenomena with simple lattice equations.
Density functional theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (
Local-density approximation
Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electron
Kohn–Sham equations
In physics and quantum chemistry, specifically density functional theory, the Kohn–Sham equation is the non-interacting Schrödinger equation (more clearly, Schrödinger-like equation) of a fictitious s
Car–Parrinello molecular dynamics
Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package used to impleme
Electron density
In quantum chemistry, electron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a sc
Lieb–Oxford inequality
In quantum chemistry and physics, the Lieb–Oxford inequality provides a lower bound for the indirect part of the Coulomb energy of a quantum mechanical system. It is named after Elliott H. Lieb and .