@article{ankudinov_real-space_1998,
	title = {Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure},
	volume = {58},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.58.7565},
	doi = {10.1103/PhysRevB.58.7565},
	abstract = {A self-consistent real-space multiple-scattering (RSMS) approach for calculations of x-ray-absorption near-edge structure (XANES) is presented and implemented in an ab initio code applicable to arbitrary aperiodic or periodic systems. This approach yields a quantitative interpretation of XANES based on simultaneous, self-consistent-field (SCF) calculations of local electronic structure and x-ray absorption spectra, which include full multiple scattering from atoms within a small cluster and the contributions of high-order MS from scatterers outside that cluster. In addition, the code includes a SCF estimate of the Fermi energy and an account of orbital occupancy and charge transfer. We also present a qualitative, scattering-theoretic interpretation of XANES. Sample applications are presented for cubic BN, UF6, Pu hydrates, and distorted PbTiO3. Limitations and various extensions are also discussed.},
	number = {12},
	urldate = {2012-06-01TZ},
	journal = {Physical Review B},
	author = {Ankudinov, A. L. and Ravel, B. and Rehr, J. J. and Conradson, S. D.},
	year = {1998},
	pages = {7565--7576}
}

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