FDE: hole decay in DNA, long-range charge separation

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.

FDE: charge transfer, charge separation

Left: long-range charge transport in DNA (GTTTG dimer) with FDE, decay factors in agreement with experiment. Right: coupling of various states with charge transfer state in ethylene dimer (black: broken symmetry excited state, green dashed: triplet state; red dots: ground state, orange dot-dash: ground state, displaced (see picture)), calculations with FDE and SAOP model potential.

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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 concepts