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.
- 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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