Rational reduction of periodic propagators for off-period observations.
Many common solid-state nuclear magnetic resonance problems take advantage of the periodicity of the underlying Hamiltonian to simplify the computation of an observation. Most of the time-domain methods used, however, require the time step between observations to be some integer or reciprocal-integer multiple of the period, thereby restricting the observation bandwidth. Calculations of off-period observations are usually reduced to brute force direct methods resulting in many demanding matrix multiplications. For large spin systems, the matrix multiplication becomes the limiting step. A simple method that can dramatically reduce the number of matrix multiplications required to calculate the time evolution when the observation time step is some rational fraction of the period of the Hamiltonian is presented. The algorithm implements two different optimization routines. One uses pattern matching and additional memory storage, while the other recursively generates the propagators via time shifting. The net result is a significant speed improvement for some types of time-domain calculations.
Blanton
Wyndham B
WB
Materials Sciences Division, Lawrence Berkeley National Laboratory, and Department of Chemistry, University of Californai, Berkeley, CA 94720, USA. bo@theaddedones.com
Logan
John W
JW
Pines
Alexander
A
D000465:Algorithms; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D012815:Signal Processing, Computer-Assisted