Coulombic interaction nuclear dynamics

In the R-BO scheme, the stationary electronic wave function drives the nuclear dynamics via the setup of a fundamental attractor acting on the sources of Coulomb field [11]. The nuclei do not have an equilibrium configuration as they are described as quantum systems and not as classical particles. The concept of molecular form (shape) is related to the existence of stationary nuclear state setup by the electronic attractor and their interactions with external electromagnetic fields. 

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. ... 

Clearly, a complete numerical solution of the coupled KS equations (67,68) for electrons and nuclei will be rather involved. Usually only the valence electrons need to be treated dynamically. The core electrons can be taken into account approximately by replacing the electron-nucleus interaction (65) by suitable pseudopotentials and by replacing the nuclear Coulomb potential in Eq. (64) by the appropriate ionic Coulomb potential [38]. This procedure reduces the number of electronic KS equations and hence the numerical effort considerably. 

The neutron is a particle of mass 1.675 x 10 kg, magnetic moment of —1.913 fi q being the nuclear magneton, 5.05 x 10 J/T) and possessing no electric charge. These properties (particularly the electric neutrality) make the neutron one of the most suitable probes for atomic scale structure and dynamics neutrons can penetrate deep into the bulk of condensed phases without destroying chemical bonds. Since neutrons do not interact with the electrons via Coulomb forces, they are scattered by the nuclei. 

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