相关论文: A Wannier orbital based method for resonant inelas…
Resonant inelastic x-ray scattering (RIXS) tuned for the Cu L edge is a possible tool to detect charge excitations in cuprate superconductors. We theoretically investigate the possibility for observing a collective charge excitation by the…
The orbital distribution of the spin fluctuation in the iron-based superconductors(IBSs) is the key information needed to understand the magnetism, superconductivity and electronic nematicity in these multi-orbital systems. In this work, we…
Young's archetypal double-slit experiment forms the basis for modern diffraction techniques: the elastic scattering of waves yields an interference pattern that captures the real-space structure. Here, we report on an inelastic incarnation…
We introduce an algorithm for the solution of a system of radial Schr\"odinger equations describing the inelastic scattering of particles with spin in a partial wave with definite total angular momentum. The system of differential equations…
X-ray resonant scattering at the K-edge of transition metal oxides is shown to measure the orbital order parameter, supposed to accompany magnetic ordering in some cases. Virtual transitions to the 3d-orbitals are quadrupolar in general. In…
Resonant inelastic x-ray scattering (RIXS) provides remarkable opportunities to interrogate ultrafast dynamics in liquids. Here we use RIXS to study the fundamentally and practically important hydroxyl radical in liquid water, OH(aq).…
We develop a formalism to study indirect resonant inelastic x-ray scattering (RIXS) in systems with itinerant electrons, accounting for the attraction between valence electrons and the positively-charged core hole exactly, and apply this…
Effective models focused on pertinent low-energy degrees of freedom have substantially contributed to our qualitative understanding of quantum materials. An iconic example, the Kondo model, was key to demonstrating that the rich phase…
The reduced basis method is used to construct a "universal" basis of Dirac orbitals that may be applicable throughout the nuclear chart to calibrate covariant energy density functionals. Relative to our earlier work using the…
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…
We use the nonequilibrium dynamical mean field theory formalism to compute the equilibrium and nonequilibrium resonant inelastic X-ray scattering (RIXS) signal of a strongly interacting fermionic lattice model with a coupling of…
The nature of the electronic groundstate of Ba2IrO4 has been addressed using soft X-ray absorption and inelastic scattering techniques in the vicinity of the oxygen K edge. From the polarization and angular dependence of XAS we deduce an…
Rigorous quantum dynamics calculations provide essential insights into complex scattering phenomena across atomic and molecular physics, chemical reaction dynamics, and astrochemistry. However, the application of the gold-standard quantum…
As Einstein's equations for binary compact object inspiral have only been approximately or intermittently solved by analytic or numerical methods, the models used to infer parameters of gravitational wave (GW) sources are subject to…
We have used high-resolution resonant inelastic x-ray scattering (RIXS) to study a thin film of NdNiO$_3$, a compound whose unusual spin- and bond-ordered electronic ground state has been of long-standing interest. Below the magnetic…
The real-space multiple-scattering (RSMS) approach is applied to model non-resonant inelastic scattering from deep core electron levels over a broad energy spectrum. This approach is applicable to aperiodic or periodic systems alike and…
Since the seminal work of Marzari and Vanderbilt, maximally localized Wannier functions have become widely used as a real-space representation of the electronic structure of periodic materials. In this paper we introduce selectively…
Recent improvements in instrumentation have established resonant inelastic x-ray scattering (RIXS) as a valuable new probe of the magnetic excitations in the cuprates. This article introduces RIXS, focusing on the Cu $L_3$ resonance, and…
In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…