Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure

Key Points

• To develop and implement a self-consistent real-space multiple-scattering framework for ab initio calculation and quantitative interpretation of x-ray-absorption near-edge structure in arbitrary periodic or aperiodic systems.
• Implemented an ab initio computational framework combining self-consistent-field calculations of local electronic structure with full multiple scattering within a local cluster and higher-order scattering outside it.
• Calculated self-consistent estimates of Fermi energy, orbital occupancy, and charge transfer across arbitrary crystal and molecular configurations.
• Applied the method to representative material systems including cubic boron nitride, uranium hexafluoride, plutonium hydrates, and distorted lead titanate.
• Enabled simultaneous self-consistent determination of local electronic properties and full multiple-scattering contributions to x-ray absorption spectra.
• Demonstrated accurate qualitative and quantitative spectral interpretations across diverse bonding environments, from molecular actinide complexes to distorted solid oxides.