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 is a quantum mechanical approach to electronic structure determination which is based on functionals of the electronic...

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

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

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

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

Casida, Mark E. (14 August 2012). "Jacob's Ladder for Time-Dependent Density-Functional Theory: Some Rungs on the Way to Photochemical Heaven". Low-Lying...

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...

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...

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

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

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

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...

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

IOPT, etc.). Some of the ROHF based MP2-like theories suffer from spin-contamination in their perturbed density and energies beyond second-order. These methods...

also compute excited state properties via time-dependent density functional theory many-body perturbation theory, using the GW approximation and Bethe–Salpeter...

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

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

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

Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions". Journal of Chemical Theory and Computation. 15 (3): 1652–1671. doi:10...

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

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...

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

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

electronic stopping using analytical models. Recently real-time Time-dependent density functional theory has been successfully used to accurately determine the...

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

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

pseudopotential and linear augmented-plane-wave methods, and allows for density functional theory calculations to be performed with greater computational efficiency...