69 citations · 294 across the 19 of their papers we have counts for
10 papers · 1 filter
Ab initio self-consistent many-body theory of polarons at all couplings
Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio +3
We present a theoretical framework to describe polarons from first principles within a many-body Green's function formalism. Starting from a general electron-phonon Hamiltonian, we…
Unified approach to polarons and phonon-induced band structure renormalization
Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio +3
Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These appr…
Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem
Jon Lafuente-Bartolome, Idoia G. Gurtubay, Asier Eiguren
We outline a numerical procedure to incorporate the crystal symmetries in the Helmholtz Fermi-surface harmonics basis set, which are the solutions of the Helmholtz equation defined…
Emergence of large non-adiabatic effects induced by the electron-phonon interaction on the complex vibrational quasi-particle spectrum of the doped monolayer MoS
Peio Garcia-Goiricelaya, Jon Lafuente-Bartolome, Idoia G. Gurtubay +1
We present a comprehensive first-principles analysis of the non-adiabatic effects due to the electron-phonon interaction on the vibrational spectrum of the electron-doped monolayer…
Energy loss of charged particles moving parallel to a magnesium surface
M. G. Vergniory, V. M. Silkin, I. G. Gurtubay +1
We present it ab initio calculations of the electronic energy loss of charged particles moving outside a magnesium surface, from a realistic description of the one-electron band st…
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…
Exchange and correlation effects in the relaxation of hot electrons in noble metals
I. G. Gurtubay, J. M. Pitarke, P. M. Echenique
We report extensive first-principles calculations of the inelastic lifetime of low-energy electrons in the noble metals Cu, Ag, and Au. The quasiparticle self-energy is computed wi…
Nonlinear, band-structure, and surface effects in the interaction of charged particles with solids
J. M. Pitarke, I. G. Gurtubay, V. U. Nazarov
A survey is presented of various aspects of the interaction of charged particles with solids. In the framework of many-body perturbation theory, we study the nonlinear interaction…
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…
Dynamic structure factor of gold
I. G. Gurtubay, J. M. Pitarke, I. Campillo +1
We have investigated the role of localized {\it d} bands in the dynamical response of Au, on the basis of {\it ab initio} pseudopotential calculations. The density-response functio…