Inversion of the X-ray restrained wavefunction equations: a first step towards the development of exchange-correlation functionals based on X-ray data.

ABSTRACT: The X-ray restrained wavefunction (XRW) method is a quantum crystallographic technique that enables the determination of wavefunctions compatible with experimental X-ray diffraction data. Extensive research has demonstrated that this strategy inherently captures electron correlation and polarization effects on the electron density, while also providing consistent electron distributions. These findings suggest that the approach could be valuable in the development of new exchange-correlation (xc) functionals for density functional theory (DFT) calculations. This is particularly relevant in light of recent observations and recommendations by Medvedev et al. [Science (2017), 355, 49-52], who stressed the importance that xc functionals give both accurate energy values and

SUBMITTER: Genoni A 

PROVIDER: S-EPMC12321031 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature