Publication Date

7-18-2019

Department

Ames Laboratory; Chemistry

Campus Units

Chemistry, Ames Laboratory

OSTI ID+

1545356

Report Number

IS-J 9961

DOI

10.1063/1.5099146

Journal Title

Journal of Chemical Physics

Volume Number

151

Issue Number

3

First Page

034110

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. Furthermore, 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.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Saturday, July 18, 2020

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