Details

Autor(en) / Beteiligte

• Perras, Frédéric A.
• Pruski, Marek

Titel

Linear-scaling ab initio simulations of spin diffusion in rotating solids

Ist Teil von

• The Journal of chemical physics, 2019-07, Vol.151 (3), p.034110-034110

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2019

Quelle

American Institute of Physics

Beschreibungen/Notizen

• 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.