English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Magnetic neutron scattering measures spin-spin correlations givinginformation about the long-range spin order as well as the shape of the spindensity in magnetic materials. Similarly, detailed first principlescalculations directly compute the spin density in materials. In this work, theauthors carefully compare experimentally measured magnetic neutron intensitiesto three levels of theory: density functional theory in two approximations, andfixed-node diffusion Monte Carlo. While each theory performs similarly for thesimple antiferromagnet MnO, there are significant differences between densityfunctional theory and diffusion Monte Carlo in NiO. For both materials,fixed-node diffusion Monte Carlo shows the lowest RMS error with respect toexperiment for the form factor and the intensity. Through connection of theintensities and form factors to the real-space spin densities, it is shown thatdiffusion Monte Carlo spin density becomes more diffuse by spreading spin awayfrom the bond directions. This benchmark is of importance when considering theefficacy of an ab initio calculation in capturing both the long-range magneticcorrelations and the microscopic spin details of magnetic systems.

A comparison of computed and experimental neutron diffraction intensity at large momentum for MnO and NiO