Menu

#120 Make Redfield functionality usable + more updates

Backlog
open
nobody
Open system (3)
nobody
2020-01-01
2018-02-10
Ulf Lorenz
No

In ticket [#97], some refactoring work has been done on a RedfieldFactory to simplify the solution of Redfield problems. However, a problem that cropped up was that the current RedfieldFactory requires you to know the correlation function of the bath.

In most cases, you do not have a correlation function, but a spectral density of a harmonic bath, and the correlation function cannot be calculated in closed form. Hence, you want to have a setup where you supply a spectral density and get the Redfield problem set up. A reference here is Pollard and Friesner, JCP 100:5054.

Implement the necessary functionality so that this can be easily done. Preferably start from a demo and implement the functionality that seems recurring work.

Other notes:

  • you may also need functionality to check for convergence easily.
  • as long as you do not have absorbing boundary conditions, the Redfield operators Lambda_m are self-adjoint. Does it make sense to add a simpler interface that requires only one operator, instead of Lambda_m and its adjoint?
  • add a useful Redfield demo and remove the thereby superseeded"Redfield" acceptance test
  • do not forget the Python interface; currently, the Redfield functionality is not tested

Related

Tickets: #97

Discussion

  • Ulf Lorenz

    Ulf Lorenz - 2019-01-25
    • Description has changed:

    Diff:

    --- old
    +++ new
    @@ -5,5 +5,7 @@
     Implement the necessary functionality so that this can be easily done. Preferably start from a demo and implement the functionality that seems recurring work.
    
     Other notes:
    +
     * you may also need functionality to check for convergence easily.
     * as long as you do not have absorbing boundary conditions, the Redfield operators Lambda_m are self-adjoint. Does it make sense to add a simpler interface that requires only one operator, instead of Lambda_m and its adjoint?
    +* add a useful Redfield demo and remove the thereby superseeded"Redfield" acceptance test
    
     
  • Ulf Lorenz

    Ulf Lorenz - 2019-08-15
    • Description has changed:

    Diff:

    --- old
    +++ new
    @@ -9,3 +9,4 @@
     * you may also need functionality to check for convergence easily.
     * as long as you do not have absorbing boundary conditions, the Redfield operators Lambda_m are self-adjoint. Does it make sense to add a simpler interface that requires only one operator, instead of Lambda_m and its adjoint?
     * add a useful Redfield demo and remove the thereby superseeded"Redfield" acceptance test
    +* do not forget the Python interface; currently, the Redfield functionality is not tested
    
     
  • Ulf Lorenz

    Ulf Lorenz - 2020-01-01
    • labels: --> Open system
     

Log in to post a comment.

Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.