Computing Resonant Inelastic X-Ray Scattering Spectra Using The Density Matrix Renormalization Group Method

Abstract

We present a method for computing resonant inelastic x-ray scattering (RIXS) spectra in one-dimensional systems using the density matrix renormalization group (DMRG) method. By using DMRG to address the problem, we shift the computational bottleneck from the memory requirements associated with exact diagonalization (ED) calculations to the computational time associated with the DMRG algorithm. This approach is then used to obtain RIXS spectra on cluster sizes well beyond state-of-the-art ED techniques. Using this new procedure, we compute the low-energy magnetic excitations observed in Cu $L$-edge RIXS for the challenging corner shared CuO${}_4$ chains, both for large multi-orbital clusters and downfolded $t$-$J$ chains. We are able to directly compare results obtained from both models defined in clusters with identical momentum resolution. In the strong coupling limit, we find that the downfolded $t$-$J$ model captures the features of the magnetic excitations probed by RIXS after a uniform scaling of the spectra is taken into account.

arXiv commentMain text: 6 pages, 4 figures; Supplementary Material: 4 pages, 3 figures

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• Direct observation of multi-spinon excitations outside of the two-spinon continuum in the antiferromagnetic spin chain cuprate Sr2CuO3
• EDRIXS: An open source toolkit for simulating spectra of resonant inelastic x-ray scattering
• Exploring Quantum Materials with Resonant Inelastic X-Ray Scattering
• Particle-hole asymmetry in the dynamical spin and charge structure factors of the corner-shared one-dimensional cuprates
• Theoretical study of the spin and charge dynamics of two-leg ladders as probed by resonant inelastic x-ray scattering
• Description of resonant inelastic x-ray scattering in correlated metals
• Three-body bound states in antiferromagnetic spin ladders
• Unraveling higher-order corrections in the spin dynamics of RIXS spectra
• Spectroscopic signatures of next-nearest-neighbor hopping in the charge and spin dynamics of doped one-dimensional antiferromagnets
• Root-N Krylov-space correction-vectors for spectral functions with the density matrix renormalization group
• New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering
• Theory of electron-phonon interactions in extended correlated systems probed by resonant inelastic x-ray scattering
• Softening of $dd$ excitation in the resonant inelastic x-ray scattering spectra as a signature of Hund's coupling in nickelates
• Detection of chiral spin fluctuations driven by frustration in Mott insulators
• Theoretical analysis of multi-magnon excitations in resonant inelastic x-ray scattering spectra of two-dimensional antiferromagnets
• Resonant inelastic x-ray scattering spectra of spinon, doublon, and quarton excitations of a spin-$\frac{1}{2}$ antiferromagnetic Heisenberg trimer chain
• Ultrafast X-ray Absorption Spectroscopy of Strongly Correlated Systems: Core Hole Effect
• Signatures of multiple charge excitations in RIXS spectra of metals
• Numerical study of resonant inelastic X-ray scattering at the oxygen $K$-edge in insulating cuprates
• Detecting Crystallographic Lattice Chirality using Resonant Inelastic X-ray Scattering
• Spin order, spin excitations, and RIXS spectra of spin-1/2 tetramer chains
• Theory of dispersive optical phonons in resonant inelastic x-ray scattering experiments
• Accelerating Resonant Spectroscopy Simulations Using Multi-Shifted Bi-Conjugate Gradient