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Density functional theory: Applications, Art, Science & Products

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…

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Density functional theory topic overview

The analysis highlights Applications, Art, Science and Products as prominent areas in the source structure around Density functional theory.

Related topics
178
Source areas
11
Connected nodes
189
Extracted relationships
68
Related term clusters
68
Bridge connections
189

What this topic covers Research coverage

Source areas are shown by the number of related topics found in each part of the analysis. Use smaller areas too: they can reveal specialized angles and content gaps.

Classical density functional theory · 63 topics
Overview · 34 topics
Overview of method · 19 topics
Derivation and formalism · 15 topics
Relativistic formulation (ab initio functional forms) · 10 topics
Thomas–Fermi model · 10 topics
Pseudo-potentials · 9 topics
Applications · 7 topics
Approximations (exchange–correlation functionals) · 7 topics
Electron smearing · 3 topics
Generalizations to include magnetic fields · 1 topics

Smaller areas are not necessarily less important. They contain fewer connections in this analysis and can be useful for finding specialized angles or coverage gaps.

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Explore all related topics Closing gaps

Browse the complete topic structure, not only the most central items. Less prominent entities and concepts can reveal missing angles, specialized context and useful research gaps. Each item opens a new analysis centered on that subject.

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

For the semantics nerds

You can skip this section if you’re here for content ideas and keyword inspiration.

Advanced semantic analysis

How Density functional theory connects Entity context

The extracted context around Density functional theory shows recurring relationship patterns in the source. For example, Density functional theory → Along, Although, Among, B3LYP, Becke, Becke's, BLYP, Burke, DFT, Ernzerhof, Even, Examples, Fock, Hartree, Kohn, LDA, Lee, Parr, Perdew, Sham Another extracted example is Density functional theory → Broglie, Classical, Classical DFT, Computational, DFT, Frits Zernike, Leonard Ornstein, Ornstein, Since, Theories, Waals, Zernike. Use these groups to spot repeated connection types before inspecting the individual relationships.

Density functional theory

Top relations

has application · 22
Density functional theory → Along, Although, Among, B3LYP, Becke, Becke's, BLYP, Burke, DFT, Ernzerhof, Even, Examples, Fock, Hartree, Kohn, LDA, Lee, Parr, Perdew, Sham
related to Classical density functional theory · 12
Density functional theory → Broglie, Classical, Classical DFT, Computational, DFT, Frits Zernike, Leonard Ornstein, Ornstein, Since, Theories, Waals, Zernike
related to Generalizations to include magnetic fields · 10
Density functional theory → BDFT, CDFT, Generalizations, Grayce, Harris, LDA, Rasolt, Salsbury, The DFT, Vignale
related to Origins · 10
Density functional theory → Although, DFT, Fermi, HK, Hohenberg, Kohn, Pierre Hohenberg, TDDFT, Thomas, Walter Kohn
related to Thomas–Fermi model · 5
Density functional theory → Enrico Fermi, Equating, Fermi, Llewellyn Thomas, Thomas
is a · 1
Density functional theory → classical statistical method to investigate the properties of many-body systems consisting of interacting molecules

Important terminology

Use these terms to understand the vocabulary surrounding the topic, not as a checklist for keyword stuffing.

Important terminology

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

Density functional theory relationships Subject–Predicate–Object triples

TTTA extracted 68 structured relationships around Density functional theory. Examples in this analysis include Density functional theory → is a → classical statistical method to investigate the properties of many-body systems consisting of interacting molecules and Mössbauer spectroscopy or perturbed angular correlation → instance of → DFT has become an important tool for methods of nuclear spectroscopy. The table shows each extracted connection, where it came from and its confidence.

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 applicationSpecifically0.60section
Density functional theoryhas applicationDFT0.60section
Density functional theoryhas applicationExamples0.60section

Related concept clusters Related term clusters

The concept neighborhoods around Density functional theory bring nearby vocabulary together. In this analysis, examples include Functional, Theory and Electron. Use the clusters to find adjacent concepts and terminology that may deserve separate research.

  • Density functional theory
    • Functional
    • Theory
    • Electron
    • System
    • Correlation
    • Displaystyle
    • Energy
    • Local
    • Function
    • Potential
    • Dft
    • Functionals
  • density functional theory
    • Functional
    • Theory
    • Electron
    • Energy
    • Correlation
    • System
    • Fermi
    • Exchange
    • Displaystyle
    • Used
    • Local
    • Function
  • electronic structure
    • Structure
    • Interaction
    • Potential
    • Electrons
    • Theory
    • Using
    • Method
    • External
    • Fermi
    • Kohn
    • Used
    • Systems
  • functionals
    • Also
    • Theory
    • Exchange
    • Electron
    • Calculations
    • System
    • Correlation
    • Functions
    • External
    • One
    • Term
    • Properties
  • electron density
    • Functional
    • Theory
    • Electron
    • Exchange
    • System
    • Correlation
    • Energy
    • Displaystyle
    • Local
    • Fermi
    • Function
    • Potential
  • exchange
    • Energy
    • Functional
    • Fermi
    • Theory
    • Functionals
    • Used
    • Method
    • Effective
    • External
    • Kohn
    • One
    • Potential
  • correlation
    • Exchange
    • Function
    • Functional
    • Effective
    • Density
    • Energy
    • Electron
    • Functions
    • Interaction
    • Particles
    • System
    • Potential
  • hartree–fock theory
    • Fermi
    • Used
    • Functionals
    • Kohn
    • Exchange
    • Classical
    • Electron
    • Properties
    • Correlation
    • Structure
    • Interaction
    • System

Connections between topic areas Semantic bridges

For Density functional theory, one of the stronger structural bridges in this analysis connects Density functional theory with Classical density functional theory. Bridges highlight paths between different parts of the map and can reveal research angles that are easy to miss in a flat list.

Min side: 3
Density functional theory — Classical density functional theory · splits 126 ⟂ 64
Density functional theory — Overview · splits 155 ⟂ 35
Density functional theory — Overview of method · splits 170 ⟂ 20
Density functional theory — Derivation and formalism · splits 174 ⟂ 16
Density functional theory — Relativistic formulation (ab initio functional forms) · splits 179 ⟂ 11
Density functional theory — Thomas–Fermi model · splits 179 ⟂ 11
Density functional theory — Pseudo-potentials · splits 180 ⟂ 10
Density functional theory — Approximations (exchange–correlation functionals) · splits 182 ⟂ 8
Density functional theory — Applications · splits 182 ⟂ 8
Density functional theory — Electron smearing · splits 186 ⟂ 4

Map overview Semantic statistics

Density functional theory

Nodes190
Edges189
Triples68
Avg. degree1.99
Density0.010526
Components1

Source & methodology

TTTA analyzes the structure around Density functional theory to surface related topics, entities, relationships, concept neighborhoods and bridge connections. Use the map to explore areas such as Applications, Art, Science & Products, including less central topics that may reveal useful research gaps. Automatically extracted connections are research leads rather than rewritten encyclopedia content.

Source: Wikipedia — Density functional theory · EN edition · Analysis: TopicsToTalkAbout

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