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- W1567100871 abstract "While the use of Green’s function techniques has a long tradition in quantum chemistry, the possibility of propagating the Kadanoff-Baym equations has remained largely unexplored. We have implemented the time-propagation for atoms and diatomic molecules, starting from a system in the groundstate. The initial stage of the calculation requires solving the Dyson equation self-consistently for the equilibrium Green’s function. This Green’s function contains a huge amount of information, and we have found it particularly interesting to compare the self-consistent total energies to the results of variational energy functionals of the Green’s function. We also use time-propagation for calculating linear response functions, as a means for obtaining the excitation energies of the system. We have presently implemented the propagation for the second Born approximation, while the GW approximation has now been implemented for the ground state calculations." @default.
- W1567100871 created "2016-06-24" @default.
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- W1567100871 date "2006-01-01" @default.
- W1567100871 modified "2023-09-23" @default.
- W1567100871 title "Propagating the Kadanoff-Baym equations for atoms" @default.
- W1567100871 hasPublicationYear "2006" @default.
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