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There is a page named "Density Functional Theory" on Wikipedia
- Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate...79 KB (10,545 words) - 14:57, 19 August 2024
- Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics...16 KB (2,495 words) - 21:24, 30 October 2023
- Lattice density functional theory (LDFT) is a statistical theory used in physics and thermodynamics to model a variety of physical phenomena with simple...7 KB (815 words) - 19:25, 28 January 2023
- Hybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a portion...11 KB (1,570 words) - 08:39, 17 January 2024
- orbital-free density functional theory is a quantum mechanical approach to electronic structure determination which is based on functionals of the electronic...3 KB (503 words) - 23:21, 18 July 2022
- Electronic band structure (redirect from Band theory)calculated using density-functional theory (DFT), which is not a model but rather a theory, i.e., a microscopic first-principles theory of condensed matter...37 KB (4,835 words) - 14:38, 19 August 2024
- Kohn–Sham equations (category Density functional theory)molecular scale. In physics and quantum chemistry, specifically density functional theory, the Kohn–Sham equation is the non-interacting Schrödinger equation...7 KB (1,013 words) - 03:52, 5 November 2023
- Quantum chemistry (section Density functional theory)variety of approaches are used, including semi-empirical methods, density functional theory, Hartree–Fock calculations, quantum Monte Carlo methods, and coupled...20 KB (2,232 words) - 05:46, 16 August 2024
- Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory. According to...16 KB (2,301 words) - 07:52, 1 May 2024
- Minnesota Functionals (Myz) are a group of highly parameterized approximate exchange-correlation energy functionals in density functional theory (DFT). They...26 KB (2,504 words) - 16:04, 26 June 2024
- Spin contamination (section Density functional theory)the unrestricted Kohn–Sham approach to density functional theory using approximate exchange-correlation functionals. Although the ROHF approach does not...17 KB (2,160 words) - 08:16, 9 August 2023
- Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT)...13 KB (2,010 words) - 07:42, 18 February 2024
- Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT)....5 KB (452 words) - 23:11, 18 March 2024
- to its balance of computational cost and predictive capability density functional theory (DFT) has the most significant use in materials science. DFT most...21 KB (2,295 words) - 00:01, 11 February 2024
- while the inverse quantity is referred to as elastic modulus. Density functional theory (DFT) provides reliable methods for determining several forms...12 KB (1,481 words) - 05:16, 5 August 2024
- Hartree–Fock method (redirect from Hartree-Fock theory)alternative to Hartree–Fock calculations used in some cases is density functional theory, which treats both exchange and correlation energies, albeit approximately...31 KB (4,729 words) - 12:30, 5 August 2024
- applying the density functional theory (DFT) or Hartree–Fock (HF) models to the Schrödinger equation. Molecular orbital theory and valence bond theory are the...22 KB (2,943 words) - 17:32, 23 June 2024
- (SCE) density functional theory (SCE DFT) approach, originally proposed by Michael Seidl, is a formulation of density functional theory, alternative...15 KB (2,151 words) - 01:30, 31 October 2022
- Quantum ESPRESSO (category Density functional theory software)software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials (both norm-conserving...9 KB (866 words) - 20:39, 22 July 2024
- electron correlation. A similar theorem (Janak's theorem) exists in density functional theory (DFT) for relating the exact first vertical ionization energy...24 KB (2,894 words) - 05:33, 25 October 2023
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- the theories in the sense of discovering a quicker, more efficient way of doing a given calculation. describing his discoveries in Density functional theory
- Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate