309 citations · 2.3k across the 66 of their papers we have counts for
5 papers · 1 filter
Scientific Computing in the Cloud
J. J. Rehr, J. P. Gardner, M. Prange +2
We investigate the feasibility of high performance scientific computation using cloud computers as an alternative to traditional computational tools. The availability of these larg…
Density matrix calculation of optical constants from optical to x-ray frequencies
M. P. Prange, J. J. Rehr, G. Rivas +2
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 appr…
Optical to UV spectra and birefringence of SiO and TiO: First-principles calculations with excitonic effects
H. M. Lawler, J. J. Rehr, F. Vila +3
A first principles approach is presented for calculations of optical -- ultraviolet (UV) spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calcu…
Intermediate-Range Order in Water Ices
T. T. Fister, K. P. Nagle, F. D. Vila +4
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…
The local electronic structure of alpha-Li3N
T. T. Fister, G. T. Seidler, E. L. Shirley +5
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 funct…