quantum mechanics

Neutron/X-ray diffraction measurements can be utilized to quantify many-body interactions at the same length scale as the interatomic interactions. We use a combination of electron structure theory and structure-optimized potential refinement to directly quantify the influence of third- and higher-order effects for real fluid ensembles.

Deriving transferable pair potentials from experimental neutron and X-ray scattering measurements has been a longstanding challenge in …