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91
Examples / Product operator calculations
« Last post by MalcolmHLevitt on May 28, 2015, 05:34:50 PM »
I get quite a few queries asking how one can do product operator calculations for weakly coupled systems using SpinDynamica. I attach a file showing a few examples, including INADEQUATE in a 2-spin-1/2 system and INEPT in an A3X system.

The file also includes a product operator calculation for spin-3/2. Such calculations are not easy to do by hand.
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Updates and Messages / SpinDynamica 2.13.1 released
« Last post by MalcolmHLevitt on May 27, 2015, 08:48:36 AM »
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Examples / Re: Quadrupolar echoes for spin-7/2
« Last post by Philip Kuchel on May 07, 2015, 08:19:57 PM »
A superb illustration of the versatility of SpinDynamica to account for real experimental data from stretched hydrogels.
Philip
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GUI bug reports / importing new CASTEP magres files
« Last post by axelgans on April 28, 2015, 11:14:51 AM »
Dear developers,
I am trying out the version 1.0.55 of the spinach gui. I manage to import old magres files but when I import the new ones (from castep 8.0) nothing happens... Nevertheless the "imported file" field prints out the correct name of the file. Are new magres files supported ?
Best wishes,
Axel.
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Bug reports / Re: More of a question: Ordering of Zeeman product states
« Last post by MalcolmHLevitt on March 05, 2015, 07:58:44 PM »
The obscure bug in ProductKet (only evident for spins > 1/2) has been fixed in the release v2.12.2.

I did not get time to introduce options for alternative "built-in" ZeemanBasis ordering. However instructions for setting up a ZeemanBasis with the same ordering as in the SpinDynamics book are given in part 3 of the documentation accompanying 2.12.2.

malcolm
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Updates and Messages / SpinDynamica 2.12.2
« Last post by MalcolmHLevitt on March 05, 2015, 07:54:22 PM »
SpinDynamica 2.12.2 has been released!

download at https://www.dropbox.com/sh/ngbb01l8putblu1/AADuoQr2iz69luTfPNac-PFoa?dl=0
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Publications / Spin dynamics simulation of electron spin relaxation...
« Last post by MalcolmHLevitt on February 07, 2015, 12:17:31 PM »
J. Rantaharju, J. Mareš, J. Vaara, Spin dynamics simulation of electron spin relaxation in Ni(2+)(aq), Journal of Chemical Physics 141, 014109:1-6 (2014), ( http://scitation.aip.org/content/aip/journal/jcp/141/1/10.1063/1.4885050 ).
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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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