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...

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...

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

applicable to unrestricted Møller–Plesset perturbation theory. Although many density functional theory (DFT) codes simply calculate spin-contamination using...

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

orbital-free density functional theory (OFDFT) 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...

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

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

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

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

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

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

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

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

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

density functional theory, which made it possible to calculate quantum mechanical electronic structure by equations involving the electronic density (rather...

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

to what MP pertubation theory is in HF theory is Görling-Levy (GL) pertubation theory in Kohn-Sham (KS) density functional theory (DFT). Electron correlation...

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...

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

many-body effects encoded in the wave function, going beyond mean-field theory. In particular, there exist numerically exact and polynomially-scaling algorithms...

three-dimensional space. The Fukui function allows one to predict, using density functional theory, where the most electrophilic and nucleophilic sites of a molecule...

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...

interaction Coupled cluster Various Monte-Carlo approaches Density functional theory Lattice gauge theory Matrix product state Neural network quantum states Numerical...

ordering in ice VI was predicted several times; for example, density functional theory calculations predicted the phase transition temperature is 108...

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

approximation schemes such as Hartree–Fock, post-Hartree–Fock, density functional theory, semiempirical methods (such as PM3) or force field methods. Molecular...