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

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.

arXiv commentSubmitted for publication

References in corpus (4)

• Quantum Computers and Dissipation
• Maintaining coherence in Quantum Computers
• Polynomially scaling spin dynamics simulation algorithm based on adaptive state space restriction
• Diagonalization-free implementation of spin relaxation theory for large spin systems

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• Prospects for NMR Spectral Prediction on Fault-Tolerant Quantum Computers