Difference between revisions of "Ngce.m"
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| − | {{DISPLAYTITLE:ngce.m}} | + | {{DISPLAYTITLE:ngce.m}} __NOTOC__ |
Numerical integral route to the Redfield relaxation superoperator. | Numerical integral route to the Redfield relaxation superoperator. | ||
==Syntax== | ==Syntax== | ||
| − | R=ngce(spin_system, | + | R=ngce(spin_system,H0,H1,dt,tau_est,reg) |
==Arguments== | ==Arguments== | ||
H0 - static laboratory frame Hamiltonian commutation su- | H0 - static laboratory frame Hamiltonian commutation su- | ||
| − | peroperator acting in the background | + | peroperator acting in the background, a matrix |
| − | H1 - stochastic part of the laboratory frame | + | H1 - stochastic part (zero mean) of the laboratory frame |
| − | commutation superoperator | + | Hamiltonian commutation superoperator, a cell array |
| − | + | of matrices for each point in the MD trajectory. | |
| − | + | dt - time step of the MD trajectory, seconds | |
| − | |||
| − | |||
| − | |||
| − | + | tau_est - correlation tiume estimate for internal safety | |
| + | control, seconds | ||
| − | + | reg - optional overall relaxation rate, this is added to | |
| + | every eigenvalue of the resulting matrix to prevent | ||
| + | very small relaxation rates (e.g. singlets) from | ||
| + | jumping into positive due to integration accuracy | ||
| + | limits and then causing problems | ||
==Outputs== | ==Outputs== | ||
| − | + | R - laboratory frame relaxation superoperator | |
==Examples== | ==Examples== | ||
| − | + | See our recent paper with Jim Prestegard: https://doi.org/10.1016/j.jmr.2020.106891 | |
==Notes== | ==Notes== | ||
| − | Enough trajectory points must be present to converge | + | Enough trajectory points must be present to converge the ensemble averages and Redfield's integral. |
==See also== | ==See also== | ||
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| − | ''Version 2. | + | ''Version 2.6, authors: [[Ilya Kuprov]], [[Jim Prestegard]]'' |
Revision as of 13:34, 1 July 2021
Numerical integral route to the Redfield relaxation superoperator.
Syntax
R=ngce(spin_system,H0,H1,dt,tau_est,reg)
Arguments
H0 - static laboratory frame Hamiltonian commutation su-
peroperator acting in the background, a matrix
H1 - stochastic part (zero mean) of the laboratory frame
Hamiltonian commutation superoperator, a cell array
of matrices for each point in the MD trajectory.
dt - time step of the MD trajectory, seconds
tau_est - correlation tiume estimate for internal safety
control, seconds
reg - optional overall relaxation rate, this is added to
every eigenvalue of the resulting matrix to prevent
very small relaxation rates (e.g. singlets) from
jumping into positive due to integration accuracy
limits and then causing problems
Outputs
R - laboratory frame relaxation superoperator
Examples
See our recent paper with Jim Prestegard: https://doi.org/10.1016/j.jmr.2020.106891
Notes
Enough trajectory points must be present to converge the ensemble averages and Redfield's integral.
See also
relaxation.m, lindbladian.m, magpump.m
Version 2.6, authors: Ilya Kuprov, Jim Prestegard
