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...

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...

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

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

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

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

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

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

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

notably in 1998 and 2013. Walter Kohn, "for his development of the density-functional theory", and John Pople, "for his development of computational methods...

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

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

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

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

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

workstations to midsize clusters, HPCC, and cloud computing using density functional and wave-function based approaches. It offers an integrated graphical...

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

function theory as being formulated in terms of the electronic density alone and as such is viewed as a precursor to modern density functional theory. The...

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

A, Functionals". Density-Functional Theory of Atoms and Molecules. New York: Oxford University Press. pp. 246–254. ISBN 978-0195042795. "Functional derivative"...

basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock...

fields of solid-state physics and quantum chemistry. His work on density functional theory has led to him being one of the world's most cited physicists...

In chemistry, valence bond (VB) theory is one of the two basic theories, along with molecular orbital (MO) theory, that were developed to use the methods...

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

(HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry...

represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model...

Reptation theory — Polymer field theory — Møller–Plesset perturbation theory — density functional theory — Frontier molecular orbital theory — Polyhedral...