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Density functional theory

Density functional theory (DFT) is a computational quantum mechanical modeling 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. Using this theory, the properties of a many-elec…

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Overview

Overview of method

Derivation and formalism

Relativistic formulation (ab initio functional forms)

Approximations (exchange–correlation functionals)

Generalizations to include magnetic fields

Applications

Thomas–Fermi model

Pseudo-potentials

Electron smearing

Classical density functional theory

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Density functional theory

Nodes190
Edges189
Triples123
Avg. degree1.99
Density0.010526
Components1

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Density functional theory

Top relations

related to External links · 32
Density functional theory → American Journal, Atomistic, Bibcode, BookNIST Jarvis-DFTClary, David, DFT, Electron Density Functional Theory, From Kindertransport, Guy, Internment, Kieron, Klaus, Lecture Notes Density Functional, Legendre Transformation Archived, Makov, Modeling Materials Continuum, Multiscale Techniques, Nathan, Nobel Laureate, Nobel LectureArgaman
has application · 26
Density functional theory → Along, Although, Among, B3LYP, Becke, Becke's, BLYP, Burke, DFT, Ernzerhof, Even, Examples, Fock, Hartree, In, It, Kohn, LDA, Lee, Parr
related to Classical density functional theory · 16
Density functional theory → As, Broglie, Classical, Classical DFT, Computational, DFT, Frits Zernike, In, Leonard Ornstein, Ornstein, Since, The, Theories, These, Waals, Zernike
related to Origins · 13
Density functional theory → Although, DFT, Fermi, HK, Hohenberg, It, Kohn, Pierre Hohenberg, TDDFT, The, This, Thomas, Walter Kohn
related to Generalizations to include magnetic fields · 11
Density functional theory → BDFT, CDFT, Generalizations, Grayce, Harris, In, LDA, Rasolt, Salsbury, The DFT, Vignale
related to Thomas–Fermi model · 8
Density functional theory → Enrico Fermi, Equating, Fermi, For, Llewellyn Thomas, The, They, Thomas
see also · 8
Density functional theory → Basis, Dynamical, Fermi, Levy, Oxford, Parrinello, Sham, Thirring
is a · 1
Density functional theory → classical statistical method to investigate the properties of many-body systems consisting of interacting molecules

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Important terminology

density functional dft correlation energy potential theory exchange functionals system electron electrons equation classical function interactions systems displaystyle used particles

Entity relationships Subject–Predicate–Object triples

SubjectPredicateObjectConfidenceSrc
Density functional theoryis aclassical statistical method to investigate the properties of many-body systems consisting of interacting molecules0.90text
Mössbauer spectroscopy or perturbed angular correlationinstance ofDFT has become an important tool for methods of nuclear spectroscopy0.80text
in order to understand the origin of specific electric field gradients in crystals.DFT sometimes does not properly describeinstance ofDFT has become an important tool for methods of nuclear spectroscopy0.80text
fundamental material propertiesinstance ofwithout requiring higher-order parameters0.80text
the van der Waals theory for the equation of stateinstance ofClassical DFT has its roots in theories0.80text
the virial expansion method for the pressureinstance ofClassical DFT has its roots in theories0.80text
the long range London dispersion forceinstance ofIn a perturbation theory approach the direct correlation function is given by the sum of the direct correlation in a known system such as hard spheres and a term in a weak inter…0.80text
the weighted density approximation for a direct correlation function of a uniform system which distributes the neighboring particles with an effective weighted density calculated from a self-consistent condition on the direct correlation function.The variational Mermin principle leads to an equation for the equilibrium densityinstance ofOther improvements have been suggested0.80text
system properties are calculated from the solution for the densityinstance ofOther improvements have been suggested0.80text
Density functional theoryhas applicationIn0.60section
Density functional theoryhas applicationSpecifically0.60section
Density functional theoryhas applicationDFT0.60section

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