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Title: 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:
ORCiD logo [1]; ORCiD logo [2]
  1. Ames Lab., Ames, IA (United States)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), 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. doi:10.1063/1.5099146.
Perras, Frédéric A., and Pruski, Marek. Thu . "Linear-scaling ab initio simulations of spin diffusion in rotating solids". United States. doi:10.1063/1.5099146.
@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}
}

Journal Article:
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