Linear-scaling ab initio simulations of spin diffusion in rotating solids
Abstract
We investigated the utility of locally restricting the basis sets involved in low-order correlations in Liouville space (LCL) calculations of spin diffusion. Using well-known classical models of spin diffusion, we describe a rationale for selecting the optimal basis set for such calculations. We then show that the use of these locally restricted basis sets provides the same computational accuracy as the full LCL set while reducing the computational time by several orders of magnitude. Speeding up the calculations also enables us to use higher maximum spin orders and increase the computational accuracy. Here, unlike exact and full LCL calculations, locally restricted LCL calculations scale linearly with the system size and should thus enable the ab initio study of spin diffusion in spin systems containing several thousand spins.
- Authors:
-
- Ames Lab., Ames, IA (United States)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1545356
- Alternate Identifier(s):
- OSTI ID: 1543056
- Report Number(s):
- IS-J-9961
Journal ID: ISSN 0021-9606
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 151; Journal Issue: 3; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Perras, Frédéric A., and Pruski, Marek. Linear-scaling ab initio simulations of spin diffusion in rotating solids. United States: N. p., 2019.
Web. doi:10.1063/1.5099146.
Perras, Frédéric A., & Pruski, Marek. Linear-scaling ab initio simulations of spin diffusion in rotating solids. United States. https://doi.org/10.1063/1.5099146
Perras, Frédéric A., and Pruski, Marek. Thu .
"Linear-scaling ab initio simulations of spin diffusion in rotating solids". United States. https://doi.org/10.1063/1.5099146. https://www.osti.gov/servlets/purl/1545356.
@article{osti_1545356,
title = {Linear-scaling ab initio simulations of spin diffusion in rotating solids},
author = {Perras, Frédéric A. and Pruski, Marek},
abstractNote = {We investigated the utility of locally restricting the basis sets involved in low-order correlations in Liouville space (LCL) calculations of spin diffusion. Using well-known classical models of spin diffusion, we describe a rationale for selecting the optimal basis set for such calculations. We then show that the use of these locally restricted basis sets provides the same computational accuracy as the full LCL set while reducing the computational time by several orders of magnitude. Speeding up the calculations also enables us to use higher maximum spin orders and increase the computational accuracy. Here, unlike exact and full LCL calculations, locally restricted LCL calculations scale linearly with the system size and should thus enable the ab initio study of spin diffusion in spin systems containing several thousand spins.},
doi = {10.1063/1.5099146},
journal = {Journal of Chemical Physics},
number = 3,
volume = 151,
place = {United States},
year = {2019},
month = {7}
}
Web of Science
Figures / Tables:

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Figures / Tables found in this record: