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• Density_functional_theory abstract "Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function, which in this case is the spatially dependent electron density. Hence the name density functional theory comes from the use of functionals of the electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry.DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions. In many cases the results of DFT calculations for solid-state systems agree quite satisfactorily with experimental data. Computational costs are relatively low when compared to traditional methods, such as Hartree–Fock theory and its descendants based on the complex many-electron wavefunction.Despite recent improvements, there are still difficulties in using density functional theory to properly describe intermolecular interactions, especially van der Waals forces (dispersion); charge transfer excitations; transition states, global potential energy surfaces, dopant interactions and some other strongly correlated systems; and in calculations of the band gap and ferromagnetism in semiconductors. Its incomplete treatment of dispersion can adversely affect the accuracy of DFT (at least when used alone and uncorrected) in the treatment of systems which are dominated by dispersion (e.g. interacting noble gas atoms) or where dispersion competes significantly with other effects (e.g. in biomolecules). The development of new DFT methods designed to overcome this problem, by alterations to the functional and inclusion of additional terms to account for both core and valence electrons or by the inclusion of additive terms, is a current research topic.".
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• Density_functional_theory subject Category:Density_functional_theory.
• Density_functional_theory subject Category:Electronic_structure_methods.
• Density_functional_theory subject Category:Physics_theorems.
• Density_functional_theory type Ability105616246.
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• Density_functional_theory type Cognition100023271.
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• Density_functional_theory type ElectronicStructureMethods.
• Density_functional_theory type Know-how105616786.
• Density_functional_theory type Message106598915.
• Density_functional_theory type Method105660268.
• Density_functional_theory type PhysicsTheorems.
• Density_functional_theory type Proposition106750804.
• Density_functional_theory type PsychologicalFeature100023100.
• Density_functional_theory type Statement106722453.
• Density_functional_theory type Theorem106752293.
• Density_functional_theory comment "Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function, which in this case is the spatially dependent electron density.".
• Density_functional_theory label "Density functional theory".
• Density_functional_theory label "Dichtefunktionaltheorie (Quantenphysik)".
• Density_functional_theory label "Dichtheidsfunctionaaltheorie".
• Density_functional_theory label "Teoria del funzionale della densità".
• Density_functional_theory label "Teoria do funcional da densidade".
• Density_functional_theory label "Teoria funkcjonału gęstości".
• Density_functional_theory label "Teoría del funcional de la densidad".
• Density_functional_theory label "Théorie de la fonctionnelle de la densité".
• Density_functional_theory label "Теория функционала плотности".
• Density_functional_theory label "نظرية الكثافة الوظيفية".
• Density_functional_theory label "密度汎関数理論".
• Density_functional_theory label "密度泛函理論".
• Density_functional_theory sameAs Dichtefunktionaltheorie_(Quantenphysik).
• Density_functional_theory sameAs Teoría_del_funcional_de_la_densidad.
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• Density_functional_theory sameAs 密度汎関数理論.
• Density_functional_theory sameAs 밀도범함수_이론.
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• Density_functional_theory isPrimaryTopicOf Density_functional_theory.