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91
Publications / Theory of long-lived nuclear spin states in methyl groups...
« Last post by MalcolmHLevitt on February 07, 2015, 12:08:35 PM »
J.-N. Dumez, P. Håkansson, S. Mamone, B. Meier, G. Stevanato, J. T. Hill-Cousins, S. S. Roy, R. C. D. Brown, G. Pileio and M. H. Levitt, “Theory of long-lived nuclear spin states in methyl groups and quantum-rotor induced polarisation,” J. Chem. Phys. 142, 044506 (2015). http://dx.doi.org/10.1063/1.4906273

An executable SpinDynamica notebook is here: http://www.spindynamica.soton.ac.uk/files/2015/01/methylLLS_v4.nb_.zip
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Bug reports / Re: More of a question: Ordering of Zeeman product states
« Last post by MalcolmHLevitt on February 06, 2015, 09:16:05 PM »
Thanks Andreas, I'll have to look into it properly. I'll attempt to introduce a consistent ordering of the ZeemanBasis in the next version.
Malcolm
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Bug reports / Re: More of a question: Ordering of Zeeman product states
« Last post by Andreas Brinkmann on February 06, 2015, 07:21:28 PM »
Thanks a lot Malcolm. I guess I am getting picky here, but your "more complex case" has some odd behavior in how the ReorderedKets look: Originally, you have a spin system {{1, 1}, {2, 1/2}, {3, 3/2}}, so before the reordering a product ket looks like |1 +1, 1/2 +1/2, 3/2 +3/2>. After reordering, a reordered ket looks like |1/2 +1/2, 3/2 +3/2, 1 +1>. I see that the reordered product kets itself are in the right order, i.e. the next one is 3/2 +1/2, but it's still odd that the spin order seems now 2, 3, 1. The input into the Outer[] function looks fine, so I guess this must happen in the ProductKet[] routine.

Andreas
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Bug reports / Re: More of a question: Ordering of Zeeman product states
« Last post by MalcolmHLevitt on February 06, 2015, 06:13:51 PM »
OK, I see the problem. A general fix uses this (rather fancy) syntax:

ReorderedKets =
 Flatten@Outer[ProductKet,
   Sequence @@ Map[BasisKets[ZeemanBasis[{#}]] &, SpinSystem[]]]

I hope to implement this automatically in the next version. To my shame I had not noticed that the ordering of the kets was inconsistent between SpinDynamica and my Spin Dynamics book. Apologies!

a revised notebook is attached

malcolm
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Bug reports / Re: More of a question: Ordering of Zeeman product states
« Last post by Andreas Brinkmann on February 06, 2015, 03:43:14 PM »
Sorry, wanted to add a snapshot:



Andreas
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Bug reports / Re: More of a question: Ordering of Zeeman product states
« Last post by Andreas Brinkmann on February 06, 2015, 03:33:23 PM »
Hi Malcolm,

thank you for your answer. Your approach using SpinPermutationOperator[] works fine for a system of spins with the same spin quantum number.

However, I first noticed the different ordering of basis states when I looked at a spin system of a spin-1 and spin-1/2 (SetSpinSystem[{{1, 1}, {2, 1/2}}]). In this case SpinPermutationOperator[] does not work, since I get the error that the spin cannot be exchanged since they have different spin quantum numbers.

Currently, I am using the approach SetSpinSystem[{{2, 1/2}, {1, 1}}], where I reversed the order of the spins together with the labels, so for example I1x still refers to the spin-1.

Andreas
97
Bug reports / Re: More of a question: Ordering of Zeeman product states
« Last post by MalcolmHLevitt on February 06, 2015, 09:10:21 AM »
I expect to implement a built-in way to do this in the next release.

Malcolm
98
Bug reports / Re: More of a question: Ordering of Zeeman product states
« Last post by MalcolmHLevitt on February 05, 2015, 03:26:50 PM »
Hi Andreas,
 there is no built-in way to do this, but the reordering of the basis kets may be accomplished rather easily using SpinPermutationOperator, and a new basis using the reordered kets defined using DefineBasis and used using SetBasis.

In general the permutation has to exchange pairs of spins related by reversing the order, i.e. if the spins are {a, b, c... X, Y, Z} then the appropriate permutation is {{a,Z},{b,Y},{c,X}...}.

An example file is attached. I hope this is clear.

malcolm
99
Bug reports / More of a question: Ordering of Zeeman product states
« Last post by Andreas Brinkmann on January 29, 2015, 08:45:18 PM »
Hi,

I noticed that in SpinDynamica the Zeeman product states for example for a 2 spin 1/2 system per default are ordered as {|αα>, |βα>, |αβ>, |ββ>}. However, in the literature (e.g. spin dynamics) and other calculation programs (Simpson, mPackages) the order is {|αα>, |αβ>, |βα>, |ββ>}.

As a result, one has to be very careful when transferring a matrix representation from SpinDynamica for example to Simpson.

Is there a flag to switch the way the product states are generated?

Andreas



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Updates and Messages / SpinDynamica 2.12.1 released
« Last post by MalcolmHLevitt on January 28, 2015, 04:48:30 PM »
  • New routine Secularize secularizes operators and superoperators with respect to a general Hamiltonian, with an abbreviated syntax for Zeeman secularization.
  • A Signal object may now be multiplied directly by an complex number, for example to implement phase correction.
  • A new option DigitalFrequencyResolution for Signal1D provides more clarity and flexibility in the handling of time and frequency-domain signals. This is described in the enhanced documentation accompanying this release.
  • Some important bug fixes.
  • extended documentation files now include a section on Signal.

Download here: https://www.dropbox.com/sh/7vbgpq44w8qm3fh/AACayEeEMhTK6qwJWpoCAidxa?dl=0
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