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...

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

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

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

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...

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

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...

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...