On the accuracy of the state space restriction approximation for spin dynamics simulations
Quantum Physics
2014-07-16 v2 Mathematical Physics
math.MP
Abstract
We present an algebraic foundation for the state space restriction approximation in spin dynamics simulations and derive applicability criteria as well as minimal basis set requirements for practically encountered simulation tasks. The results are illustrated with NMR, ESR, DNP and Spin Chemistry simulations. It is demonstrated that state space restriction yields accurate results in systems where the time scale of spin relaxation processes approximately matches the time scale of the experiment. Rigorous error bounds and basis set requirements are derived.
Keywords
Cite
@article{arxiv.1104.3866,
title = {On the accuracy of the state space restriction approximation for spin dynamics simulations},
author = {Alexander Karabanov and Ilya Kuprov and Gareth Charnock and Anniek van der Drift and Luke Edwards and Walter Köckenberger},
journal= {arXiv preprint arXiv:1104.3866},
year = {2014}
}
Comments
Submitted for publication