A Consistent Computational TimeDependent ElectronExchange Theory With NonRedundant Time Evolution
Abstract
In the present work, a new timedependent exchange theory is presented wherein the symmetry constraints, on a multielectron wavefunction, are properly accounted for. In so doing, the equations of motion, incorporating the required symmetry, are derived and a solution algorithm employing an implicit splitoperator procedure is described. A technique (using an orthonormalization transformation and a unitary rotation), for explicitly enforcing the required constraints, which render the computations tractible and provide for nonredundant time evolution, is also presented. This amounts to the calculation of the appropriate numerically determined guage. The invariance of the derived orbital equations of motion with respect to the transformations is explicitly demonstrated.
 Publication:

arXiv eprints
 Pub Date:
 May 1999
 arXiv:
 arXiv:physics/9905006
 Bibcode:
 1999physics...5006W
 Keywords:

 Physics  Computational Physics;
 Physics  Chemical Physics