On the accuracy of the state space restriction approximation for spin dynamics simulations
On the accuracy of the state space restriction approximation for spin dynamics simulations
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.
084106-[8 pages]
Karabanov, Alexander
984de04f-8867-4203-8beb-1e69552f9f46
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
van der Drift, Anniek
56e42ed6-e2aa-41eb-a309-1c81bfe0fd60
Edwards, Luke J.
fc858f09-2669-4a26-9b25-6a00364954cd
Köckenberger, Walter
2df0251f-a035-40d1-92d2-753a16fd32ef
23 August 2011
Karabanov, Alexander
984de04f-8867-4203-8beb-1e69552f9f46
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
van der Drift, Anniek
56e42ed6-e2aa-41eb-a309-1c81bfe0fd60
Edwards, Luke J.
fc858f09-2669-4a26-9b25-6a00364954cd
Köckenberger, Walter
2df0251f-a035-40d1-92d2-753a16fd32ef
Karabanov, Alexander, Kuprov, Ilya, Charnock, G.T.P., van der Drift, Anniek, Edwards, Luke J. and Köckenberger, Walter
(2011)
On the accuracy of the state space restriction approximation for spin dynamics simulations.
The Journal of Chemical Physics, 135 (8), .
(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.
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Published date: 23 August 2011
Organisations:
Computational Systems Chemistry
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Local EPrints ID: 337135
URI: http://eprints.soton.ac.uk/id/eprint/337135
ISSN: 0021-9606
PURE UUID: a3260995-f62a-42ac-8b38-ad4874fd1deb
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Date deposited: 19 Apr 2012 12:33
Last modified: 15 Mar 2024 03:43
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Contributors
Author:
Alexander Karabanov
Author:
G.T.P. Charnock
Author:
Anniek van der Drift
Author:
Luke J. Edwards
Author:
Walter Köckenberger
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