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Harris functional, the Glossary

Index Harris functional

In density functional theory (DFT), the Harris energy functional is a non-self-consistent approximation to the Kohn–Sham density functional theory.[1]

Table of Contents

  1. 19 relations: Calculus of variations, Capacity of a set, CP2K, Density functional theory, Eigenvalues and eigenvectors, Electron density, Electronic band structure, Electronic correlation, Fermi–Dirac statistics, Ground state, Kohn–Sham equations, Limit (mathematics), Many-body problem, Molecular orbital, Novikov self-consistency principle, One-electron universe, Potential energy, Slater determinant, Tight binding.

  2. Density functional theory

Calculus of variations

The calculus of variations (or variational calculus) is a field of mathematical analysis that uses variations, which are small changes in functions and functionals, to find maxima and minima of functionals: mappings from a set of functions to the real numbers.

See Harris functional and Calculus of variations

Capacity of a set

In mathematics, the capacity of a set in Euclidean space is a measure of the "size" of that set.

See Harris functional and Capacity of a set

CP2K

CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.

See Harris functional and CP2K

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) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.

See Harris functional and Density functional theory

Eigenvalues and eigenvectors

In linear algebra, an eigenvector or characteristic vector is a vector that has its direction unchanged by a given linear transformation.

See Harris functional and Eigenvalues and eigenvectors

Electron density

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. Harris functional and electron density are density functional theory.

See Harris functional and Electron density

Electronic band structure

In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands).

See Harris functional and Electronic band structure

Electronic correlation

Electronic correlation is the interaction between electrons in the electronic structure of a quantum system.

See Harris functional and Electronic correlation

Fermi–Dirac statistics

Fermi–Dirac statistics is a type of quantum statistics that applies to the physics of a system consisting of many non-interacting, identical particles that obey the Pauli exclusion principle.

See Harris functional and Fermi–Dirac statistics

Ground state

The ground state of a quantum-mechanical system is its stationary state of lowest energy; the energy of the ground state is known as the zero-point energy of the system.

See Harris functional and Ground state

Kohn–Sham equations

The Kohn-Sham equations are a set of mathematical equations used in quantum mechanics to simplify the complex problem of understanding how electrons behave in atoms and molecules. Harris functional and Kohn–Sham equations are density functional theory.

See Harris functional and Kohn–Sham equations

Limit (mathematics)

In mathematics, a limit is the value that a function (or sequence) approaches as the input (or index) approaches some value.

See Harris functional and Limit (mathematics)

Many-body problem

The many-body problem is a general name for a vast category of physical problems pertaining to the properties of microscopic systems made of many interacting particles.

See Harris functional and Many-body problem

Molecular orbital

In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule.

See Harris functional and Molecular orbital

Novikov self-consistency principle

The Novikov self-consistency principle, also known as the Novikov self-consistency conjecture and Larry Niven's law of conservation of history, is a principle developed by Russian physicist Igor Dmitriyevich Novikov in the mid-1980s.

See Harris functional and Novikov self-consistency principle

One-electron universe

The one-electron universe postulate, proposed by theoretical physicist John Wheeler in a telephone call to Richard Feynman in the spring of 1940, is the hypothesis that all electrons and positrons are actually manifestations of a single entity moving backwards and forwards in time.

See Harris functional and One-electron universe

Potential energy

In physics, potential energy is the energy held by an object because of its position relative to other objects, stresses within itself, its electric charge, or other factors.

See Harris functional and Potential energy

Slater determinant

In quantum mechanics, a Slater determinant is an expression that describes the wave function of a multi-fermionic system.

See Harris functional and Slater determinant

Tight binding

In solid-state physics, the tight-binding model (or TB model) is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each atomic site.

See Harris functional and Tight binding

See also

Density functional theory

References

[1] https://en.wikipedia.org/wiki/Harris_functional