182 citations · 646 across the 17 of their papers we have counts for
9 papers · 1 filter
All-electron self-consistent GW in the Matsubara-time domain: implementation and benchmarks of semiconductors and insulators
Iek-Heng Chu, Jonathan P. Trinastic, Yun-Peng Wang +4
The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computation…
Large crystal local-field effects in the dynamical structure factor of rutile TiO2
I. G. Gurtubay, Wei Ku, J. M. Pitarke +4
We present ab initio time-dependent-density-functional calculations and non-resonant inelastic x-ray scattering measurements of the dynamical structure factor of rutile TiO2. Our c…
Effects of the crystal structure in the dynamical electron density-response of hcp transition metals
I. G. Gurtubay, Wei Ku, J. M. Pitarke +1
We present an all-electron study of the dynamical density-response function of hexagonal close-packed transition metals Sc and Ti. We elucidate various aspects of the interplay bet…
The Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency
Wei Ku, A. G. Eguiluz
A novel picture of the quasiparticle (QP) gap in prototype semiconductors Si and Ge emerges from an analysis based on all-electron, self-consistent, GW calculations. The deep-core…
Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations
J. M. Pitarke, A. G. Eguiluz
We report extensive self-consistent calculations of jellium surface energies, by going beyond the local-density approximation. The density-response function of a bounded free-elect…
Dynamical Response of Correlated Electrons in Solids Probed by Inelastic Scattering Experiments: An Ab Initio Theoretical Perspective
Adolfo G. Eguiluz, Wei Ku, James M. Sullivan
We present results of ab initio theoretical investigations of the excitation spectra of correlated electrons in metals (Al, K, and Li) and their interplay with inelastic scattering…