density functional theory
Sign in to saveAlso known as DFT
computational quantum mechanical modelling method to investigate the electronic structure
Research
102,246 papers- Density Functional Theory in the Prediction of Mutagenicity: A Perspective.Chemical research in toxicology · 2021
- Density functional theory studies of the antioxidants-a review.Journal of molecular modeling · 2021
- Applications of density functional theory in COVID-19 drug modeling.Drug discovery today · 2022
- Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts.Journal of environmental sciences (China) · 2020
- Conceptual density functional theory in drug discovery: an overview.Journal of molecular modeling · 2025
via PubMed
Wikidata facts
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- C60 isosurface.png
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- short name
- DFT
- Stack Exchange tag
- physics.stackexchange.com/tags/density-functional-theory
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Connections
phase change
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condensed matter physics
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Coulomb's law
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quantum chemistry
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wave function
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molecular orbital
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ground state
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Hartree–Fock method
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exchange interaction of particles
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Tight binding
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local-density approximation
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Electronic correlation
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physics
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chemistry
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atom
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energy
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molecule
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glass
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quantum mechanics
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electron
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