Wave functions consistent with experimental x-ray diffraction data: A hircocervus becomes reality DOI Open Access
Alessandro Genoni

Chemical Physics Reviews, Journal Year: 2024, Volume and Issue: 5(2)

Published: June 1, 2024

Since the early days of quantum physics, possibility obtaining wave functions consistent with experimental x-ray diffraction data has been envisioned. The idea is firmly grounded in postulates mechanics and finds full support Hohenberg Kohn theorem Levy–Lieb search formulation density functional theory. Within this framework, a rich history research unfolded over years, introducing various strategies to obtain plausible one-electron reduced matrices or that are compatible structure factors. Approximately twenty-five years ago, all culminated development restrained function (XRW) approach. This method aims determine minimize electronic energy examined systems while maximizing statistical agreement between calculated data. Presently, XRW technique stands as well-established strategy, manifesting forms, addressing numerous problems challenges across chemistry, materials science. Moreover, there remains large room for improvement extensions coming years. paper will comprehensively review current state approach, discussing its underlying foundations, historical background, theoretical details extensions, practical applications, forthcoming perspectives.

Language: Английский

Current developments and trends in quantum crystallography DOI Creative Commons
Anna Krawczuk, Alessandro Genoni

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, Journal Year: 2024, Volume and Issue: 80(4), P. 249 - 274

Published: June 18, 2024

Quantum crystallography is an emerging research field of science that has its origin in the early days quantum physics and modern when it was almost immediately envisaged X-ray radiation could be somehow exploited to determine electron distribution atoms molecules. Today can seen as a composite area at intersection crystallography, chemistry, solid-state physics, applied mathematics computer science, with goal investigating problems, phenomena features crystalline state. In this article, state-of-the-art will described by presenting developments applications novel techniques have been introduced last 15 years. The focus on advances framework multipole model strategies, wavefunction-/density matrix-based approaches chemical topological techniques. Finally, possible future improvements expansions discussed, also considering new experimental computational technologies.

Language: Английский

Citations

6
The Analysis of Electron Densities: From Basics to Emergent Applications DOI
Daniel Koch, Michele Pavanello, Xuecheng Shao

et al.

Chemical Reviews, Journal Year: 2024, Volume and Issue: 124(22), P. 12661 - 12737

Published: Nov. 15, 2024

The electron density determines all properties of a system nuclei and electrons. It is both computable observable. Its topology allows gaining insight into the mechanisms bonding other phenomena in way that complementary to beyond available from molecular orbital picture formal oxidation state (FOS) formalism. ability derive mechanistic also important with methods where orbitals are not available, such as orbital-free functional theory (OF-DFT). While topology-based analyses QTAIM (quantum atoms-in-molecules) have been widely used, novel, vector-based techniques recently emerged next-generation (NG) QTAIM. Density-dependent quantities actively used machine learning (ML)-based methods, particular, for ML DFT development, including machine-learnt kinetic energy functionals. We review its recent extensions NG-QTAIM localization-delocalization matrices (LDM) their uses analysis bonding, conformations, redox reactions excitations, well ultrafast phenomena. research showing direct can circumvent certain pitfalls FOS formalism, particular description anionic redox, (spherically) projected states analysis. discuss density-based construction functionals prospects applications get OF-DFT developed time-dependent OF-DFT.

Language: Английский

Citations

3
Wave functions consistent with experimental x-ray diffraction data: A hircocervus becomes reality DOI Open Access
Alessandro Genoni

Chemical Physics Reviews, Journal Year: 2024, Volume and Issue: 5(2)

Published: June 1, 2024

Since the early days of quantum physics, possibility obtaining wave functions consistent with experimental x-ray diffraction data has been envisioned. The idea is firmly grounded in postulates mechanics and finds full support Hohenberg Kohn theorem Levy–Lieb search formulation density functional theory. Within this framework, a rich history research unfolded over years, introducing various strategies to obtain plausible one-electron reduced matrices or that are compatible structure factors. Approximately twenty-five years ago, all culminated development restrained function (XRW) approach. This method aims determine minimize electronic energy examined systems while maximizing statistical agreement between calculated data. Presently, XRW technique stands as well-established strategy, manifesting forms, addressing numerous problems challenges across chemistry, materials science. Moreover, there remains large room for improvement extensions coming years. paper will comprehensively review current state approach, discussing its underlying foundations, historical background, theoretical details extensions, practical applications, forthcoming perspectives.

Language: Английский

Citations

1