Difference between revisions of "Solid effect.m"

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Large-scale solid effect DNP experiment simulation.  
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{{DISPLAYTITLE:solid_effect.m}} __NOTOC__
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Solid effect DNP experiment, computed using the large-scale formalism described in (http://dx.doi.org/10.1039/C2CP23233B). The system is restricted to one electron and one nucleus type, but the number of nuclei may be very large.
  
 
==Syntax==
 
==Syntax==
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     answer=solid_effect(spin_system,parameters)
 
     answer=solid_effect(spin_system,parameters)
  
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This function generates its own Liouvillian and should be called directly, without a wrapper.
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==Parameters==
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==Description==
 
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Computes either the time dependence of the longitudinal magnetization in the system or its asymptotic amplitude. The simulation is performed as described in http://dx.doi.org/10.1039/C2CP23233B - this function is optimised for large-scale simulations, but the system must have exactly one electron.
 
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==Arguments==
 
 
    
 
    
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    parameters.mw_power    - microwave power in rad/s
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          parameters.mw_pwr  - microwave power in rad/s
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          parameters.theory  - level of theory. Set to 'exact' for
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                                the electron rotating frame calcula-
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                                tion or to any of the following six
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                                options for the average Hamiltonian
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                                theory calculation on top of the el-
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                                ectron + nuclear rotating frame:
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                                'ah_first_order', 'ah_second_order',
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                                'ah_third_order', 'kb_first_order',
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                                'kb_second_order', 'kb_third_order'.
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                                See [[average.m]] function for the mea-
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                                ning of these options.
 
   
 
   
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    parameters.theory      - level of theory. Set to 'exact' for the electron rotating frame calculation
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      parameters.nuclear_frq   - nuclear Zeeman frequency in rad/s
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                              or to any of the following six options for the average Hamiltonian theory
 
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                              calculation on top of the electron + nuclear rotating frame: 'ah_first_order',
 
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                              'ah_second_order', 'ah_third_order', 'kb_first_order','kb_second_order',
 
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                              'kb_third_order'. See the description of [[average.m]] function and the paper
 
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                              cited above for the meaning of these options.
 
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    parameters.nuclear_frq - nuclear Zeeman frequency in rad/s. This function only supports one nuclear type.
 
 
   
 
   
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    parameters.calc_type  - set to 'time_dependence' to get the time dependence of the longitudinal magneti-
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        parameters.calc_type  - set to 'time_dependence' to get the  
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                              sation and to 'steady_state' to get the asymptotic longitudinal magnetisation.
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                                time dependence of the longitudinal
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                                magnetization and to 'steady_state'
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                                to get the asymptotic longitudinal
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                                magnetization.
 
   
 
   
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    parameters.time_step  - if 'time_dependence' is set in the calc_type parameter, sets the time step, seconds.
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        parameters.time_step  - if 'time_dependence' is set in the
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                                calc_type parameter, sets the time
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                                step, seconds.
 
   
 
   
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    parameters.n_steps     - if 'time_dependence' is set in the calc_type parameter, sets the number of time steps.
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          parameters.n_steps   - if 'time_dependence' is set in the
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                                calc_type parameter, sets the num-
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                                ber of time steps.
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==Outputs==
  
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==Returns==
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      answer  -  with the 'time_dependence' calculation type, the  
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With the 'time_dependence' calculation type, the function returns the observables detected using the coil states specified at each point in time. With the 'steady_state' option specified, the function returns the steady state values detected using the coil states specified.
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                function returns the observables detected using  
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                the coil states specified at each point in time;
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                with the 'steady_state' option specified, the  
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                function returns the steady state values detec-
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                ted using the coil states specified.
  
 
==Examples==
 
==Examples==
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[[File:dnp_example_4.png]]
 
[[File:dnp_example_4.png]]
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==Notes==
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# This function generates its own Liouvillian and should be called directly, without a context wrapper.
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==See also==
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[[average.m]], [[beamdnp.m]], [[dnp_field_scan.m]], [[dnp_freq_scan.m]], [[dnp_time_dep.m]], [[masdnp.m]], [[noveldnp.m]], [[noveldnp_steady.m]], [[topdnp.m]], [[xixdnp.m]], [[xixdnp_steady.m]], [[Built-in_experiments]]
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''Version 2.5, authors: [[Ilya Kuprov]], [[Walter Kockenberger]], [[Alexander Karabanov]]''

Latest revision as of 19:41, 6 June 2026

Solid effect DNP experiment, computed using the large-scale formalism described in (http://dx.doi.org/10.1039/C2CP23233B). The system is restricted to one electron and one nucleus type, but the number of nuclei may be very large.

Syntax

    answer=solid_effect(spin_system,parameters)

Parameters

          parameters.mw_pwr   - microwave power in rad/s

          parameters.theory   - level of theory. Set to 'exact' for 
                                the electron rotating frame calcula-
                                tion or to any of the following six 
                                options for the average Hamiltonian
                                theory calculation on top of the el-
                                ectron + nuclear rotating frame:
                                'ah_first_order', 'ah_second_order',
                                'ah_third_order', 'kb_first_order',
                                'kb_second_order', 'kb_third_order'.
                                See average.m function for the mea-
                                ning of these options.

     parameters.nuclear_frq   - nuclear Zeeman frequency in rad/s

       parameters.calc_type   - set to 'time_dependence' to get the 
                                time dependence of the longitudinal
                                magnetization and to 'steady_state'
                                to get the asymptotic longitudinal
                                magnetization.

       parameters.time_step   - if 'time_dependence' is set in the
                                calc_type parameter, sets the time
                                step, seconds.

         parameters.n_steps   - if 'time_dependence' is set in the
                                calc_type parameter, sets the num-
                                ber of time steps.

Outputs

     answer  -  with the 'time_dependence' calculation type, the 
                function returns the observables detected using 
                the coil states specified at each point in time;
                with the 'steady_state' option specified, the 
                function returns the steady state values detec-
                ted using the coil states specified.

Examples

The following figure is returned by examples/dnp_solids/solid_effect_timedep_1.m function:

Dnp example 4.png

Notes

  1. This function generates its own Liouvillian and should be called directly, without a context wrapper.

See also

average.m, beamdnp.m, dnp_field_scan.m, dnp_freq_scan.m, dnp_time_dep.m, masdnp.m, noveldnp.m, noveldnp_steady.m, topdnp.m, xixdnp.m, xixdnp_steady.m, Built-in_experiments

Version 2.5, authors: Ilya Kuprov, Walter Kockenberger, Alexander Karabanov

Retrieved from "https://spindynamics.org/wiki/index.php?title=Solid_effect.m&oldid=9528"