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Open Quantum Systems Decoherence Quantum Chemistry

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

arXiv
Authors: Ilya Kuprov

Year

2010

Paper ID

28770

Status

Preprint

Abstract Read

~2 min

Abstract Words

93

Citations

N/A

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 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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  • 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...

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References & Citation Signals

[1] DOI https://doi.org/arXiv:1012.0033 [2] arXiv https://arxiv.org/abs/1012.0033 [3] Publisher https://arxiv.org/abs/1012.0033

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