Density matrix calculation of optical constants from optical to x-ray frequencies (2008)
Prange, M. P., Rehr, J. J., Rivas, G., Kas, J. J., Lawson, John W.
We present a theory of linear optical constants based on a single-particle density matrix and implemented in an extension of the real-space multiple scattering code FEFF. This approach avoids the...
Lawler, H. M., Rehr, J. J., Vila, F., Dalosto, S. D., Shirley, E. L., Levine, Z. H.
A first principles approach is presented for calculations of optical -- ultraviolet (UV) spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the...
The local electronic structure of alpha-Li3N (2008)
Fister, T. T., Seidler, G. T., Shirley, E. L., Vila, F. D., Rehr, J. J., Nagle, K. P., ...
New theoretical and experimental investigation of the occupied and unoccupied local electronic density of states (DOS) are reported for alpha-Li3N. Band structure and density functional theory...
Intermediate-Range Order in Water Ices (2008)
Fister, T. T., Nagle, K. P., Vila, F. D., Seidler, G. T., Hamner, C., Cross, J. O., ...
We report measurements of the non-resonant inelastic x-ray scattering (NRIXS) from the O 1s orbitals in ice Ih, and also report calculations of the corresponding spectra for ice Ih and several other...
Sorini, A. P., Rehr, J. J., Levine, Z. H.
Recently it has been demonstrated that a careful treatment of both longitudinal and transverse matrix elements in electron energy loss spectra can explain the mystery of relativistic effects on the...
Exciton spectroscopy of hexagonal boron nitride using non-resonant x-ray Raman scattering (2007)
Feng, Yejun, Soininen, J. A., Ankudinov, A. L., Cross, J. O., Seidler, G. T., Macrander, A. T., ...
We report non-resonant x-ray Raman scattering (XRS) measurements from hexagonal boron nitride for transferred momentum from 2 to 9 $\mathrm{\AA}^{-1}$ along directions both in and out of the basal...
Many-pole model of inelastic losses in x-ray absorption spectra (2007)
Kas, J. J., Sorini, A. P., Prange, M. P., Cambell, L. W., Soininen, J. A., Rehr, J. J.
Inelastic losses are crucial to a quantitative analysis of x-ray absorption spectra. However, current treatments are semi-phenomenological in nature. Here a first-principles, many-pole generalization...
Theoretical X-Ray Absorption Debye-Waller Factors (2007)
Vila, Fernando D., Rehr, J. J., Rossner, H. H., Krappe, H. J.
An approach is presented for theoretical calculations of the Debye-Waller factors in x-ray absorption spectra. These factors are represented in terms of the cumulant expansion up to third order. They...
Deconvolving Instrumental and Intrinsic Broadening in Excited State X-ray Spectroscopies (2007)
Fister, T. T., Seidler, G. T., Rehr, J. J., Kas, J. J., Elam, W. T., Cross, J. O., ...
Intrinsic and experimental mechanisms frequently lead to broadening of spectral features in excited-state spectroscopies. For example, intrinsic broadening occurs in x-ray absorption spectroscopy...
Fister, T. T., Seidler, G. T., Hamner, C., Cross, J. O., Soininen, J. A., Rehr, J. J.
We report new measurements and calculations of the non-resonant inelastic x-ray scattering (NRIXS) from Mg and Al for a wide range of momentum transfers, q. Extended oscillations in the dynamic...
Ab initio calculations of mean free paths and stopping powers (2006)
Sorini, A. P., Kas, J. J., Rehr, J. J., Prange, M. P., Levine, Z. H.
A method is presented for first-principles calculations of inelastic mean free paths and stopping powers in condensed matter over a broad energy range. The method is based on {\it ab initio}...
Ab initio calculations of inelastic losses and optical constants (2006)
Rehr, J. J., Kas, J. J., Prange, M. P., Vila, F. D., Ankudinov, A. L., Campbell, L. W., ...
Ab initio approaches are introduced for calculations of inelastic losses and vibrational damping in core level x-ray and electron spectroscopies. From the dielectric response function we obtain...
Inelastic Scattering from Core-electrons: a Multiple Scattering Approach (2005)
Soininen, J. A., Ankudinov, A. L., Rehr, J. J.
The real-space multiple-scattering (RSMS) approach is applied to model non-resonant inelastic scattering from deep core electron levels over a broad energy spectrum. This approach is applicable to...
Gupta, J. A., Jürgensen, A., Crozier, E. D., Rehr, J. J., Prange, M.
X-ray absorption near-edge spectroscopy (XANES) is used to study the N environment in bulk GaN and in GaN{y}As{1-y} epilayers on GaAs (001), for y \~5%. Density-functional optimized structures were...
Dynamic screening in L_2,3-shell transition metal x-ray absorption (2002)
Ankudinov, A. L., Nesvizhskii, A. I., Rehr, J. J.
Calculations of L-shell x-ray absorption in transition metals are shown to be sensitive to screening, both of the x-ray field and the photoelectron-core hole interaction. This screening is calculated...
Van der Waals Forces in the Noble Metals. (2002)
Rehr,J. J., Zaremba,E., Kohn,Walter
The van der Waals (or polarization) force between ions in the noble metals is calculated within a simplified model in which the ions are regarded as non-overlapping and immersed in a uniform electron...
Interference between Extrinsic and Intrinsic Losses in XAFS (2001)
Campbell, L., Hedin, L., Rehr, J. J., Bardyszewski, W.
The interference between extrinsic and intrinsic losses in x-ray absorption fine structure (XAFS) is treated within a Green's function formalism, without explicit reference to final states. The...
Effect of Screening on Thermonuclear Fusion in Stellar and Laboratory Plasmas (1999)
Wilets, L., Giraud, B. G., Watrous, M. J., Rehr, J. J.
The fusion enhancement factor due to screening in the solar plasma is calculated. We use the finite temperature Green's function method and a self consistent mean field approximation. We reduce this...
Multiple Scattering Calculations of X-ray Absorption Spectra (1995)
J. J. Rehr, A. Ankudinov, R. C. Albers, M. J. Eller
A high-order multiple-scattering (MS) approach to the calculation of polarized x-ray-absorption spectra, which includes both x-ray-absorption fine structure (XAFS) and x-ray-absorption near-edge...
Multiple Scattering Calculations of X-ray Absorption Spectra (1995)
J. J. Rehr, A. Ankudinov, R. C. Albers, M. J. Eller
A high-order multiple-scattering (MS) approach to the calculation of polarized x-ray-absorption spectra, which includes both x-ray-absorption fine structure (XAFS) and x-ray-absorption near-edge...
X-ray Absorption Fine Structure in Embedded Atoms (1994)
Rehr, J. J., Booth, C. H., Bridges, F., Zabinsky, S. I.
Oscillatory structure is found in the atomic background absorption in x-ray-absorption fine structure (XAFS). This atomic-XAFS or AXAFS arises from scattering within an embedded atom, and is...