search

Matt-A-Thompson / PyRTP

Project files/source code for the PyRTP program
MIT License
2 stars 0 forks source link

Should KS matrix be used as Hamiltonian matrix for propagation? #9

Closed Matt-A-Thompson closed 1 year ago

Matt-A-Thompson commented 1 year ago

Through reading various papers, mainly Electron Dynamics with Real-Time Time-Dependent Density Functional Theory (DOI: 10.1002/qua.25096), it is believed that using the KS matrix is a matrix representation of the Hamiltonian. Thus, it is currently believed that the function doing the propagation is incorrect in its construction.

Matt-A-Thompson commented 1 year ago

https://doi.org/10.1063/1.5004675 gives a suitable algorithm and method for calculation. This is to be implemented as soon as possible.

Matt-A-Thompson commented 1 year ago

This was implemented in the most recent commit.