Difference between revisions of "Solid effect.m"
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| − | Solid effect DNP experiment. | + | Solid effect DNP experiment. |
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| − | + | ==Syntax== | |
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| − | + | answer=solid_effect(spin_system,parameters) | |
| − | + | This function generates its own Liouvillian and should be called directly, without a wrapper. | |
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| − | + | ==Description== | |
| + | 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 very large-scale simulations, but the system must have exactly one electron. | ||
| − | + | ==Arguments== | |
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| − | + | parameters.mw_power - microwave power in rad/s | |
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| − | + | parameters.theory - level of theory. Set to 'exact' for the electron rotating frame calculation | |
| + | or to any of the following six options for the average Hamiltonian theory | ||
| + | calculation on top of the electron + nuclear rotating frame: 'ah_first_order', | ||
| + | 'ah_second_order', 'ah_third_order', 'kb_first_order','kb_second_order', | ||
| + | 'kb_third_order'. See the description of [[average.m]] function and the paper | ||
| + | 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. | ||
| − | + | parameters.calc_type - set to 'time_dependence' to get the time dependence of the longitudinal magneti- | |
| − | + | sation and to 'steady_state' to get the asymptotic longitudinal magnetisation. | |
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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.n_steps - if 'time_dependence' is set in the calc_type parameter, sets the number of time steps. | |
| − | + | ==Returns== | |
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Revision as of 17:02, 15 August 2016
Solid effect DNP experiment.
Contents
Syntax
answer=solid_effect(spin_system,parameters)
This function generates its own Liouvillian and should be called directly, without a wrapper.
Description
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 very large-scale simulations, but the system must have exactly one electron.
Arguments
parameters.mw_power - microwave power in rad/s
parameters.theory - level of theory. Set to 'exact' for the electron rotating frame calculation
or to any of the following six options for the average Hamiltonian theory
calculation on top of the electron + nuclear rotating frame: 'ah_first_order',
'ah_second_order', 'ah_third_order', 'kb_first_order','kb_second_order',
'kb_third_order'. See the description of average.m function and the paper
cited above for the meaning of these options.
parameters.nuclear_frq - nuclear Zeeman frequency in rad/s. This function only supports one nuclear type.
parameters.calc_type - set to 'time_dependence' to get the time dependence of the longitudinal magneti-
sation and to 'steady_state' to get the asymptotic longitudinal magnetisation.
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 number of time steps.
