相关论文: A Wannier orbital based method for resonant inelas…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
We investigate mixed-valence oxide Co$_3$O$_4$ using Co $2p3d$ resonant inelastic X-ray scattering (RIXS). By setting resonant edges at Co$^{2+}$ and Co$^{3+}$ ions, the $dd$ excitations on the two Co sites are probed selectively, providing…
Resonant inelastic x-ray scattering (RIXS) has become an important tool for studying elementary excitations in correlated materials. Here, we present a systematic theoretical investigation of the Cu L-edge RIXS spectra of undoped and doped…
An application of resonant inelastic x-ray scattering technique for studying of optical scale excitations in electron-correlated materials is discussed. Examples are given including data obtained for 3d transition metal, lanthanide, and…
Scattering states with LEED asymptotics are calculated for a general non-muffin tin potential, as e.g. for a pseudopotential with a suitable barrier and image potential part. The latter applies especially to the case of low lying conduction…
Resonant inelastic x-ray scattering (RIXS) at the copper K absorption edge has been performed for heavily overdoped samples of La$_{2-x}$Sr$_{x}$CuO$_{4}$ with $x= 0.25$ and 0.30. We have observed the charge transfer and molecular-orbital…
First-principles analysis of the spectroscopic signatures of correlated quantum materials poses significant challenges due to the interplay between spin-orbit and vibronic couplings, as well as the need to describe both dynamic and static…
The use of orthonormal wavelet basis functions for solving singular integral scattering equations is investigated. It is shown that these basis functions lead to sparse matrix equations which can be solved by iterative techniques. The…
In this paper we develop a multiple scattering model for elastic waves in random anisotropic media. It relies on a kinetic approach of wave propagation phenomena pertaining to the situation whereby the wavelength is comparable to the…
Resonance anomalous surface x-ray scattering (RASXS) technique was applied to electrochemical interface studies. It was used to determine the chemical states of electrochemically formed anodic oxide monolayers on platinum surface. It is…
The Wigner localization is an electron phase at low densities when the electrons are sharply localized around equilibrium positions. The simulation of the Wigner localization phenomenon requires careful treatment of the many-body…
We present quantum algorithms for simulating the dynamics of a broad class of classical oscillator systems containing $2^n$ coupled oscillators (Eg: $2^n$ masses coupled by springs), including those with time-dependent forces, time-varying…
Rocking or wave-mixed bioreactors have emerged as a promising innovation in the production of cultivated meat due to their disposable nature, low operating costs, and scalability. However, despite these advantages, the performance of…
We present new rectangular mixed finite elements for linear elasticity. The approach is based on a modification of the Hellinger-Reissner functional in which the symmetry of the stress field is enforced weakly through the introduction of a…
We calculate the K-edge indirect bimagnon resonant inelastic X-ray scattering (RIXS) intensity spectra of the bicollinear antiferromagnetic order known to occur in the $\alpha$-FeTe chalcogenide system. Utilizing linear spin wave theory for…
Electromagnetic wave scattering from planar dielectric films deposited on one-dimensional, randomly rough, perfectly conducting substrates is studied by numerical simulations for both p- and s-polarization. The reduced Rayleigh equation,…
A method to solve the Schr\"{o}dinger equation based on the use of constant particle-particle interaction potential surfaces is proposed. The many-body wave function is presented in configuration interaction form with coefficients -…
We present a formula for the calculation of K-edge resonant inelastic x-ray scattering on transition metal compounds, based on a local interaction between the valence shell electrons and the $1s$ core hole. Extending a previous result, we…
Quantum variational algorithms (QVAs) are increasingly potent tools for simulating quantum many-body systems on noisy intermediate-scale quantum (NISQ) devices. This work examines the application of the Variational Quantum Eigensolver (VQE)…
In this article, we describe a recursive method to construct a subset of relevant Slater-determinants for the use in many-body diagonalization schemes that will be employed in our forthcoming papers on the simulation of excited many-body…