309 citations · 752 across the 15 of their papers we have counts for
9 papers · 1 filter
Fast, efficient, and accurate dielectric screening using a local, real-space approach
John Vinson, Eric L. Shirley
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge…
Local atomic geometry and Ti 1s near-edge spectra in PbTiO and SrTiO
Eric Cockayne, Eric L. Shirley, Bruce D. Ravel +1
We study Ti 1s near-edge spectroscopy in PbTiO at various temperatures above and below its tetragonal-to-cubic phase transition, and in SrTiO at room temperature. Ab initio…
Accurate X-Ray Absorption Predictions for Transition Metal Oxides: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory
Yufeng Liang, John Vinson, Sri Pemmeraju +3
Constrained-occupancy self-consistent-field (SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first-principle…
Bethe-Salpeter Equation Calculations of Core Excitation Spectra
J. Vinson, E. L. Shirley, J. J. Rehr +1
We present a hybrid approach for GW/Bethe-Salpeter Equation (BSE) calculations of core excitation spectra, including x-ray absorption (XAS), electron energy loss spectra (EELS), an…
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…
Exciton spectroscopy of hexagonal boron nitride using non-resonant x-ray Raman scattering
Yejun Feng, J. A. Soininen, A. L. Ankudinov +5
We report non-resonant x-ray Raman scattering (XRS) measurements from hexagonal boron nitride for transferred momentum from 2 to 9 along directions both in and out…
Two-phonon infrared processes in semiconductors
Hadley M. Lawler, Eric L. Shirley
We report our detailed calculation of the infrared spectra of GaAs and GaP from first principles, and similar ongoing efforts for diamond-type spectra, which have recently been cal…
Anharmonic effects on infrared spectra of GaAs and GaP
Hadley M. Lawler, Eric L. Shirley
With a study of bulk GaAs and GaP, we report detailed infrared spectra and their temperature dependence from first principles. Fine features and low-temperature trends in the predi…
Dynamical Matrices and Interatomic-Force Constants from Wave-Commensurate Supercells
Hadley M. Lawler, Eric K. Chang, Eric L. Shirley
We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward ``frozen-…