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)
