At present, TDDFT is based entirely on the mathematical Runge–Gross mapping theorems, not backed by a variational or stationarity principle. Contrary to the prevailing view, this does not provide a valid foundation of the theory.
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners.
We combine experiments with density functional theory calculations, statistical analysis, and machine-learning to reveal the structure–absorption strength relationship and predict the absorption strength of organic non-fullerene acceptors.
Quantum chemical simulations have shed light on the complex photochemical processes occurring within metal–organic frameworks. This perspective explores the computational techniques used to describe the excited states of MOFs, considering molecular, periodic, and embedding models.
We systematically evaluate computed excitation energies, oscillator strengths, and exciton reorganization energies by fitting experimental absorption spectra of 71 molecules.