Frozen bubble plus level 1135/18/2023 ![]() ![]() We employed this new implementation to investigate the stability of the time-propagation procedure, which is based on an efficient predictor/corrector second-order midpoint Magnus propagator employing an exact diagonalization, in combination with the FDE scheme. The implementation was facilitated by the fact that both Psi4NumPy and PyADF, being native Python API, provided an ideal framework of development using the Python advantages in terms of code readability and reusability. ![]() The latter has been implemented in its “uncoupled” flavor (in which the time evolution is only carried out for the active subsystem, while the environment subsystems remain at their ground state), using and adapting the FDE implementation already available in the PyEmbed module of the scripting framework PyADF. In the current paper, we extend our recent formulation of the real-time time-dependent Kohn–Sham method based on localized basis set functions and developed within the Psi4NumPy framework to the FDE scheme. The extension of the general theory of FDE to the real-time time-dependent Kohn–Sham method has previously been presented and implemented in plane waves and periodic boundary conditions. Frozen-density embedding (FDE) represents a versatile embedding scheme to describe the environmental effect on electron dynamics in molecular systems. ![]()
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