Implicit numerical schemes for the stochastic Liouville equation in Langevin form
Implicit numerical schemes for the stochastic Liouville equation in Langevin form
We present and numerically test implicit as well as explicit numerical schemes for solving the Stochastic Liouville Equation in Langevin form. It is found that implicit schemes provide significant gain in robustness, for example, when nonsecular Hamiltonian terms cannot be ignored in electron and nuclear spin resonance. Implicit schemes open up several spectroscopic relaxation problems for direct interpretation using the Stochastic Liouville Equation. To illustrate the proposed numerical schemes, studies are presented for an electron paramagnetic resonance problem involving a coordinated copper complex and a fluorescence problem.
epr, sle, slow motion condition, line shape, energy transfer
9578-9589
Håkansson, Pär
814e08b5-ae95-408f-a669-bec9c0ef4235
Nair, Prasanth B.
d4d61705-bc97-478e-9e11-bcef6683afe7
18 April 2011
Håkansson, Pär
814e08b5-ae95-408f-a669-bec9c0ef4235
Nair, Prasanth B.
d4d61705-bc97-478e-9e11-bcef6683afe7
Håkansson, Pär and Nair, Prasanth B.
(2011)
Implicit numerical schemes for the stochastic Liouville equation in Langevin form.
Physical Chemistry Chemical Physics, 13, .
(doi:10.1039/C1CP20400A).
(PMID:21503297)
Abstract
We present and numerically test implicit as well as explicit numerical schemes for solving the Stochastic Liouville Equation in Langevin form. It is found that implicit schemes provide significant gain in robustness, for example, when nonsecular Hamiltonian terms cannot be ignored in electron and nuclear spin resonance. Implicit schemes open up several spectroscopic relaxation problems for direct interpretation using the Stochastic Liouville Equation. To illustrate the proposed numerical schemes, studies are presented for an electron paramagnetic resonance problem involving a coordinated copper complex and a fluorescence problem.
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HakanssonPrasanth2011PCCP.pdf
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Published date: 18 April 2011
Keywords:
epr, sle, slow motion condition, line shape, energy transfer
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Local EPrints ID: 188159
URI: http://eprints.soton.ac.uk/id/eprint/188159
ISSN: 1463-9076
PURE UUID: b0f6ff6c-8d4b-4653-b75a-6cf2e7f8b1cb
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Date deposited: 20 May 2011 15:11
Last modified: 14 Mar 2024 03:29
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Author:
Pär Håkansson
Author:
Prasanth B. Nair
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