Related papers: Screening in YBCO at large wave vectors
We report a comprehensive resonant inelastic x-ray scattering (RIXS) study of various iridate materials focusing on core-level excitations and transitions between crystal-field split d-levels. The 2p core hole created at the Ir $L_3$…
Following a previous paper [Y. Shi, Phys. Rev. C 98, 014329(2018)], we present an extension of the density-functional theory to allow for dynamic calculations based on the obtained static Hartree-Fock results. We perform extensive benchmark…
We present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full four-component (4c) Dirac-Coulomb Hamiltonian and a modern…
This research aims to investigate the synergistic effect between charge density wave, selective electron-phonon coupling under antiferromagnetic fluctuations, as well as the unusual electron distribution observed in ARPES data in YBa2Cu3Ox…
We show that the analytic structure of the dynamical xc kernels of semiconductors and insulators can be sensed in terms of its poles which mark physically relevant frequencies of the system where the counter-phase motion of discrete…
Static charge-density wave (CDW) and spin-density wave (SDW) order has been convincingly observed in La-based cuprates for some time. However, more recently it has been suggested by quantum oscillation, transport and thermodynamic…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
The excitations in honeycomb $\alpha$-Li$_2$IrO$_3$ have been investigated with high-resolution resonant inelastic x-ray scattering (RIXS) at the O K edge. The low-energy response is dominated by a fully resolved ladder of excitations,…
The oxygen deficiency $\delta$ in YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO) plays a crucial role for affecting high-temperature superconductivity. We applied (coincident) Doppler broadening spectroscopy of the electron-positron annihilation line…
Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…
We revisit recent developments in the theoretical foundations of time-dependent density functional theory (TDDFT). TDDFT is then applied to the calculation of total cross sections for ionization processes in the antiproton-Helium collision…
We develop a scheme for building the scalar exchange-correlation (xc) kernel of time-dependent density functional theory (TDDFT) from the tensorial kernel of time-dependent {\em current} density functional theory (TDCDFT) and the Kohn-Sham…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
We show that by nullifying the short-wave response to the long-wave excitation (local-field-effects), the adiabatic time-dependent density-functional theory (TDDFT) of optics of semiconductors and insulators can be brought into excellent…
We present a computational study of $L$-edge resonant inelastic x-ray scattering (RIXS) in correlated 3$d$ transition-metal oxides using an $ab$ $initio$ method based on local density approximation + dynamical mean-field theory (DMFT). The…
Recent seminal experiments have utilized time-resolved X-ray absorption spectroscopy (XAS) to investigate the ultrafast photo-induced renormalization of the electron interaction (''Hubbard $U$'') in Mott and charge transfer insulators. In…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
Excitons in a complex organic molecular crystal were studied by inelastic x-ray scattering (IXS) for the first time. The dynamic dielectric response function is measured over a large momentum transfer region, from which an exciton…
We report a comprehensive study of the uniaxial stress response of charge-density-wave (CDW) correlations in detwinned single crystals of the high temperature superconductor YBa$_2$Cu$_3$O$_{6+x}$ (YBCO$_{6+x}$) with $0.40 \leq x \leq 0.93$…
Electron dynamics of anatase TiO$_2$ under the influence of ultrashort and intense laser field is studied using the real-time time-dependent density functional theory (TDDFT). Our findings demonstrate the effectiveness of TDDFT calculations…