# Time-dependent rotated Hartree: Formal development

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Presents a study that examined the behavior of electron inversion layers in the cubic form of silicon carbide. Equations used in the Hartree approximation; Discussion regarding silicon carbide materials; Comparison between silicon and silicon carbide.

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The Hartree product is analyzed in the context of Kohn-Sham theory. The differential equations that emerge from this theory are solved with the optimized effective potential using the Krieger, Li, and Iafrate approximation, in order to get a local potential as required by the ordinary Kohn-Sham...

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Relativistic pseudopotentials (PPs) of the energy-consistent variety have been generated for the post-d group 13-15 elements, by adjustment to multiconfiguration Dirac-Hartree-Fock data based on the Dirac-Coulomb-Breit Hamiltonian. The outer-core (n-1)spd shells are explicitly treated together...

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The time-dependent SchrÃ¶dinger equation is solved with a multiconfiguration form for the state. It is shown that the use of natural single-particle states results in a minimal number of configurations. The equations of motion of the natural single-particle states are derived by differentation...

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The exact formulation of quantum control is now well known and sufficiently general to describe multidimensional quantum systems. The implementation of this formalism relies on the solution of the time-dependent SchrÃ¶dinger equation (TDSE) of the system under study, and thus far has been...

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The finite-basis-set optimized effective potential (OEP) method is presented from an integral equation point of view. It is shown that the projection method for solving the OEP integral equation provides a consistent and convenient approach for including orbital-dependent functionals and...

- Reactive scattering using the multiconfiguration time-dependent Hartree approximation: General aspects and application to the collinear H+H2â†’H2+H reaction. Jäckle, A.; Meyer, H.-D. // Journal of Chemical Physics;4/8/1995, Vol. 102 Issue 14, p5605
The recently developed multiconfiguration time-dependent Hartree approach (MCTDH) is for the first time applied to quantum reactive scattering. State-resolved reaction probabilities for the collinear H+H2(Î½=0,1)â†’H2(Î½=0,1)+H exchange-reaction are calculated and are found to be in...