On the accuracy of the state space restriction approximation for spin dynamics simulations

Alexander Karabanov; Ilya Kuprov; G T P Charnock; Anniek van der Drift; Luke J Edwards; Walter Köckenberger

doi:10.1063/1.3624564

On the accuracy of the state space restriction approximation for spin dynamics simulations

J Chem Phys. 2011 Aug 28;135(8):084106. doi: 10.1063/1.3624564.

Authors

Alexander Karabanov¹, Ilya Kuprov, G T P Charnock, Anniek van der Drift, Luke J Edwards, Walter Köckenberger

Affiliation

¹ Sir Peter Mansfield Magnetic Resonance Centre, School of Physics and Astronomy, University of Nottingham, University Park, Nottingham, NG7 2RD, United Kingdom. alexander.karabanov@nottingham.ac.uk

PMID: 21895158
DOI: 10.1063/1.3624564

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 nuclear magnetic resonance (NMR), electron spin resonance (ESR), dynamic nuclear polarization (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.