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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.

Authors:
ORCiD logo [1];  [2];  [2]; ORCiD logo [3];  [1]; ORCiD logo [2]
  1. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1546551
Alternate Identifier(s):
OSTI ID: 1543780
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; Science & Technology - Other Topics

Citation Formats

Nocera, Alberto, Kumar, Umesh, Kaushal, Nitin, Alvarez, Gonzalo, Dagotto, Elbio R., and Johnston, Steven. Computing Resonant Inelastic X-Ray Scattering Spectra Using The Density Matrix Renormalization Group Method. United States: N. p., 2018. Web. doi:10.1038/s41598-018-29218-8.
Nocera, Alberto, Kumar, Umesh, Kaushal, Nitin, Alvarez, Gonzalo, Dagotto, Elbio R., & Johnston, Steven. Computing Resonant Inelastic X-Ray Scattering Spectra Using The Density Matrix Renormalization Group Method. United States. doi:https://doi.org/10.1038/s41598-018-29218-8
Nocera, Alberto, Kumar, Umesh, Kaushal, Nitin, Alvarez, Gonzalo, Dagotto, Elbio R., and Johnston, Steven. Mon . "Computing Resonant Inelastic X-Ray Scattering Spectra Using The Density Matrix Renormalization Group Method". United States. doi:https://doi.org/10.1038/s41598-018-29218-8. https://www.osti.gov/servlets/purl/1546551.
@article{osti_1546551,
title = {Computing Resonant Inelastic X-Ray Scattering Spectra Using The Density Matrix Renormalization Group Method},
author = {Nocera, Alberto and Kumar, Umesh and Kaushal, Nitin and Alvarez, Gonzalo and Dagotto, Elbio R. and Johnston, Steven},
abstractNote = {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.},
doi = {10.1038/s41598-018-29218-8},
journal = {Scientific Reports},
number = 1,
volume = 8,
place = {United States},
year = {2018},
month = {7}
}

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Cited by: 5 works
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    Works referencing / citing this record:

    Probing multi-spinon excitations outside of the two-spinon continuum in the antiferromagnetic spin chain cuprate Sr2CuO3
    journal, December 2018


    Detecting Crystallographic Lattice Chirality using Resonant Inelastic X-ray Scattering
    journal, September 2019