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

A. Nocera; U. Kumar; N. Kaushal; G. Alvarez; E. Dagotto; S. Johnston

doi:10.1038/s41598-018-29218-8

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

A. Nocera, U. Kumar, N. Kaushal, G. Alvarez, E. Dagotto, S. Johnston

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

We present a method for computing the resonant inelastic x-ray scattering (RIXS) spectra in one-dimensional systems using the density matrix renormalization group (DMRG) method. By using DMRG to address this 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 CuO₄ 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 main features of the magnetic excitations probed by RIXS only after a uniform scaling of the spectra is made.

Original language	English
Article number	11080
Journal	Scientific Reports
Volume	8
Issue number	1
DOIs	https://doi.org/10.1038/s41598-018-29218-8
State	Published - Dec 1 2018
Externally published	Yes

Funding

A.N., N.K., and E.D. were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. G. A. and S. J. were supported by the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Sciences, Advanced Scientific Computing Research and Basic Energy Sciences, Division of Materials Sciences and Engineering. N.K. was also partially supported by the National Science Foundation Grant No. DMR-1404375. This research used computational resources supported both by the University of Tennessee and Oak Ridge National Laboratory Joint Institute for Computational Sciences (Advanced Computing Facility). It also used computational resources at the National Energy Research Scientific Computing Center (NERSC).

Funders	Funder number
Advanced Scientific Computing Research and Basic Energy Sciences
Office of Sciences
National Science Foundation
U.S. Department of Energy
Directorate for Mathematical and Physical Sciences	1404375
Office of Science
Basic Energy Sciences
Division of Materials Sciences and Engineering

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title = "Computing Resonant Inelastic X-Ray Scattering Spectra Using The Density Matrix Renormalization Group Method",

abstract = "We present a method for computing the resonant inelastic x-ray scattering (RIXS) spectra in one-dimensional systems using the density matrix renormalization group (DMRG) method. By using DMRG to address this 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 CuO4 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 main features of the magnetic excitations probed by RIXS only after a uniform scaling of the spectra is made.",

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AU - Dagotto, E.

AU - Johnston, S.

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N2 - We present a method for computing the resonant inelastic x-ray scattering (RIXS) spectra in one-dimensional systems using the density matrix renormalization group (DMRG) method. By using DMRG to address this 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 CuO4 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 main features of the magnetic excitations probed by RIXS only after a uniform scaling of the spectra is made.

AB - We present a method for computing the resonant inelastic x-ray scattering (RIXS) spectra in one-dimensional systems using the density matrix renormalization group (DMRG) method. By using DMRG to address this 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 CuO4 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 main features of the magnetic excitations probed by RIXS only after a uniform scaling of the spectra is made.

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

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