The subsystem formulation of DFT known as Frozen Density Embedding (FDE) [1] offers an excellent platform for studying charge transfer reactions in solvated systems, such as biosystems [2].We present new theory and software development [3] for the calculation of the electronic couplings as well as the charge transfer excitations from FDE derived densities. The method presented scales linearly with the number of non-covalently bound subsystems considered in the calculation.Proof-of-principle calculations of water and ethylene clusters with up to 56 monomers are presented. In addition, DNA oligomers radical cations that include donor-acceptor, donor-bridge-acceptor, as well as a prototype of the phothosynthetic reaction center [4] are tackled and preliminary results are presented.[1] C. R. Jacob, J. Neugebauer, and L. Visscher, J. Comput. Chem. 29, 1011 (2008).[2] M. Pavanello and J. Neugebauer, J. Chem. Phys. 135, 234103 (2011).[3] M. Pavanello, T. V. Voorhis, L. Visscher, and J. Neugebauer, J. Chem. Phys. , to be submitted (2012).[4] A. Solovyeva, M. Pavanello, and J. Neugebauer, J. Chem. Phys. , in preparation (2012).

Charge transfer couplings and excitation energies from subsystem DFT: The ultimate divide and conquer approach to DFT

245th National Meeting (2013)

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