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Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate...

Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics...

Lattice density functional theory (LDFT) is a statistical theory used in physics and thermodynamics to model a variety of physical phenomena with simple...

Hybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a portion...

orbital-free density functional theory is a quantum mechanical approach to electronic structure determination which is based on functionals of the electronic...

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...

molecular scale. In physics and quantum chemistry, specifically density functional theory, the Kohn–Sham equation is the non-interacting Schrödinger equation...

variety of approaches are used, including semi-empirical methods, density functional theory, Hartree–Fock calculations, quantum Monte Carlo methods, and coupled...

Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory. According to...

Minnesota Functionals (Myz) are a group of highly parameterized approximate exchange-correlation energy functionals in density functional theory (DFT). They...

the unrestricted Kohn–Sham approach to density functional theory using approximate exchange-correlation functionals. Although the ROHF approach does not...

Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT)...

Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT)....

to its balance of computational cost and predictive capability density functional theory (DFT) has the most significant use in materials science. DFT most...

while the inverse quantity is referred to as elastic modulus. Density functional theory (DFT) provides reliable methods for determining several forms...

alternative to Hartree–Fock calculations used in some cases is density functional theory, which treats both exchange and correlation energies, albeit approximately...

applying the density functional theory (DFT) or Hartree–Fock (HF) models to the Schrödinger equation. Molecular orbital theory and valence bond theory are the...

(SCE) density functional theory (SCE DFT) approach, originally proposed by Michael Seidl, is a formulation of density functional theory, alternative...

software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials (both norm-conserving...

electron correlation. A similar theorem (Janak's theorem) exists in density functional theory (DFT) for relating the exact first vertical ionization energy...