dorsal/arxiv
View SchemaA Consistent Computational Time-Dependent Electron-Exchange Theory With Non-Redundant Time Evolution
| Authors | Charles A. Weatherford |
|---|---|
| Categories | |
| ArXiv ID | physics/9905006 |
| URL | https://arxiv.org/abs/physics/9905006 |
Abstract
In the present work, a new time-dependent exchange theory is presented wherein the symmetry constraints, on a multi-electron 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 split-operator 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 non-redundant 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.
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"abstract": "In the present work, a new time-dependent exchange theory is presented\nwherein the symmetry constraints, on a multi-electron wavefunction, are\nproperly accounted for. In so doing, the equations of motion, incorporating the\nrequired symmetry, are derived and a solution algorithm employing an implicit\nsplit-operator procedure is described. A technique (using an orthonormalization\ntransformation and a unitary rotation), for explicitly enforcing the required\nconstraints, which render the computations tractible and provide for\nnon-redundant time evolution, is also presented. This amounts to the\ncalculation of the appropriate numerically determined guage. The invariance of\nthe derived orbital equations of motion with respect to the transformations is\nexplicitly demonstrated.",
"arxiv_id": "physics/9905006",
"authors": [
"Charles A. Weatherford"
],
"categories": [
"physics.comp-ph",
"physics.chem-ph"
],
"title": "A Consistent Computational Time-Dependent Electron-Exchange Theory With Non-Redundant Time Evolution",
"url": "https://arxiv.org/abs/physics/9905006"
},
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