Coulomb interaction initial correlations

MEG. MEG can raise the photovoltaic efficiency to 44o/ 3,5,6,i5,s4 TDDFT-NAMD method described in Section 2.6.1 was used to simulate Auger dynamics in nanoscale systems. To simulate Auger dynamics, electron correlation is taken into account in the adiabatic basis in which all Coulomb interactions are described in the Hamiltonian for fixed nuclear coordinates. The eigenstates are coupled through NAC which arise from nuclear motion during molecular dynamics. This approach allows us to include phonon assisted Auger dynamics. This picture is complimentary to the traditional Auger model which employs diabatic initial and final states and is independent of nuclear coordinates. ... 

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