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

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

"Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory". The Journal of Chemical Physics. 133 (6): 064106...

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

response function from time-dependent density functional theory (TDDFT). The ACFD theorem in its modern form for density functional theory has been discovered...

In quantum mechanics, specifically time-dependent density functional theory, the Runge–Gross theorem (RG theorem) shows that for a many-body system evolving...

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...

software package for performing Kohn‍–‍Sham density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. Octopus employs...

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

physics, especially in the development of accurate functionals in time-dependent density functional theory and correlated electron-ion dynamics. Maitra was...

equation or by using the adiabatic local density approximation within time-dependent density functional theory. Yambo uses a plane waves basis set to represent...

research focuses on non-adiabatic molecular dynamics and time-dependent density functional theory (TDDFT). His research interests range from fundamental...

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...

980, Titan X) Effective core potentials (and gradients) Time-dependent density functional theory Continuum solvation models (COSMO) 2012 TeraChem version...

Mukamel, Shaul (2000). "Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories". The Journal of Chemical...

self-consistent field, configuration interaction, and time-dependent density functional theory. The excitation of a system (an atom or molecule) from...

Coupled cluster (CC) Multi-configuration time-dependent Hartree (MCTDH,) Møller–Plesset perturbation theory (MP2, MP3, MP4, etc.) Quadratic configuration...

Hartree–Fock (self-consistent field method) Density functional theory Time-dependent density functional theory Post-Hartree–Fock methods, including MP2 in...

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...

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

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...

physicists implementing ab initio linear-response TDDFT (time-dependent density functional theory) in frequency-reciprocal space and on a plane wave basis...

} where the action, S {\displaystyle {\mathcal {S}}} , is a functional of the dependent variables φ i ( s ) {\displaystyle \varphi _{i}(s)} , their derivatives...

Hartree–Fock and density functional theory in chemistry (including analytic derivatives, response properties and time-dependent density functional theory with asymptotically...

only approximately, restricting the functional form of the time-evolved wave function, as done in the time-dependent variational Monte Carlo. From a probabilistic...

perturbation theory (GLPT) in Kohn–Sham (KS) density functional theory (DFT) is the analogue to what Møller–Plesset perturbation theory (MPPT) is in Hartree–Fock...

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...

fluorescent probe has been effectively modeled using the time-dependent density functional theory, coupled with the IEF version of the polarizable continuum...

(RPA), time-dependent density functional theory (TD-DFT), and equation-of-motion coupled cluster (EOM-CCSD). Psi4 has introduced the density-fitting...

Gotthard; Joswig, Jan-Ole (2012). "Density-functional tight binding—an approximate density-functional theory method". WIREs Computational Molecular Science...