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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:
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Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21); Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE 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:
Science & Technology - Other Topics; 97 MATHEMATICS AND COMPUTING

Citation Formats

Nocera, A., Kumar, U., Kaushal, N., Alvarez, G., Dagotto, E., and Johnston, S. 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, A., Kumar, U., Kaushal, N., Alvarez, G., Dagotto, E., & Johnston, S. Computing Resonant Inelastic X-Ray Scattering Spectra Using The Density Matrix Renormalization Group Method. United States. doi:10.1038/s41598-018-29218-8.
Nocera, A., Kumar, U., Kaushal, N., Alvarez, G., Dagotto, E., and Johnston, S. Mon . "Computing Resonant Inelastic X-Ray Scattering Spectra Using The Density Matrix Renormalization Group Method". United States. doi: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, A. and Kumar, U. and Kaushal, N. and Alvarez, G. and Dagotto, E. and Johnston, S.},
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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