Diagonalization-free implementation of spin relaxation theory for large spin systems

J Magn Reson. 2011 Mar;209(1):31-8. doi: 10.1016/j.jmr.2010.12.004. Epub 2010 Dec 21.

Abstract

The Liouville space spin relaxation theory equations are reformulated in such a way as to avoid the computationally expensive Hamiltonian diagonalization step, replacing it by numerical evaluation of the integrals in the generalized cumulant expansion. The resulting algorithm is particularly useful in the cases where the static part of the Hamiltonian is dominated by interactions other than Zeeman (e.g. in quadrupolar resonance, low-field EPR and Spin Chemistry). When used together with state space restriction tools, the algorithm reported is capable of computing full relaxation superoperators for NMR systems with more than 15 spins.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Computer Simulation
  • Electron Spin Resonance Spectroscopy / methods*
  • Models, Chemical*
  • Spin Labels*

Substances

  • Spin Labels