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

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

2010-11-30

arxiv.org/abs/1012.0033v1

Physics

Chemical Physics

Scientific paper

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 Ha-miltonian is dominated by interactions other than Zeeman (e.g. in quadrupolar reson-ance, low-field EPR and Spin Chemistry). When used together with state space re-striction tools, the algorithm reported is capable of computing full relaxation supero-perators for NMR systems with more than 15 spins.

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