In two recent publications, frozen density embedding has been used to study hole decay in DNA and long-range charge-separation processes.
Charges and spins can be constrained in different subsystems with the linear-scaling subsystem DFT approach, allowing to efficiently include environment effects on fundamental processes such as charge transport and charge separation, which are important in biological systems as well as in man-made electronic devices. Coupling between locally excited and charge separated states can also be approximated.
- previous highlight on FDE (spin densities, state-selective excitations and charge transfer)
- exciton couplings with FDE (J. Chem. Phys. 138, 034104 (2013))
- recent review on subsystem DFT (C. R. Jacob and J. Neugebauer, WIREs Comput Mol Sci. 4, 325-362 (2014))
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P. Ramos and M. Pavanello, Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems J. Chem. Theory Comput., 10, 2546-2556 (2014).
A. Solovyeva, M. Pavanello, and J. Neugebauer Describing long-range charge-separation processes with subsystem density-functional theory J. Chem. Phys., 140, 164103 (2014).Key conceptsADF Charge Transport FDE organic electronics solvation