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...

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

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...

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

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

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

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

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...

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

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

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

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

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

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

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

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

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...

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...

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...

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

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...

(KS) density functional theory (DFT) is a method to determine the potentials as functional derivatives of the corresponding KS orbital-dependent energy...

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

(2007). "Trajectory surface hopping within linear response time-dependent density-functional theory". Physical Review Letters. 98 (2): 023001. Bibcode:2007PhRvL...

reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are...