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 …

The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …

By rephrasing the incipit of one of the most influential books: a spectre is haunting science,
the spectre of quantum crystallography. This name is ever more frequent in the scientific …

Since the early days of quantum physics, the possibility of obtaining wave functions
consistent with experimental x-ray diffraction data has been envisioned. The idea is firmly …

The X-ray restrained wavefunction (XRW) method is a quantum crystallographic technique
that allows the calculation of molecular wavefunctions adapted to minimize the difference …

The approximations to the embedding potential in frozen-density embedding theory (FDET)
have been assessed for the first time for the calculation of the electric field gradient (EFG) at …

Starting from the Perdew–Levy theorem on extrema of the Hohenberg–Kohn functional, the
expression for the vertical excitation energy is derived within the formal framework of Frozen …

In a quite recent study [Genoni et al.(2017). IUCrJ, 4, 136–146], it was observed that the X-
ray restrained wavefunction (XRW) approach allows a more efficient and larger capture of …

We integrate density functional theory (DFT) into quantitative convergent-beam electron
diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT …

This article is part of a collection of articles from the IUCr 2023 Congress in Melbourne,
Australia, and commemorates the 75th anniversary of the IUCr. The article is also included …