dorsal/arxiv
View SchemaTime-dependent electron localization function
| Authors | Tobias Burnus, Miguel A. L. Marques, Eberhard K. U. Gross |
|---|---|
| Categories | |
| ArXiv ID | physics/0404126 |
| URL | https://arxiv.org/abs/physics/0404126 |
| DOI | 10.1103/PhysRevA.71.010501 |
| Journal | Phys. Rev. A 71, 010501(R) (2005) |
Abstract
In this article we present a generalization of the electron localization function (ELF) that can be used to analyze time-dependent processes. The time-dependent ELF allows the time-resolved observation of the formation, the modulation, and the breaking of chemical bonds, and can thus provide a visual understanding of complex reactions involving the dynamics of excited electrons. We illustrate the usefulness of the time-dependent ELF by two examples: the pi-pi* transition induced by a laser field, and the destruction of bonds and formation of lone pairs in a scattering process.
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"abstract": "In this article we present a generalization of the electron localization\nfunction (ELF) that can be used to analyze time-dependent processes. The\ntime-dependent ELF allows the time-resolved observation of the formation, the\nmodulation, and the breaking of chemical bonds, and can thus provide a visual\nunderstanding of complex reactions involving the dynamics of excited electrons.\nWe illustrate the usefulness of the time-dependent ELF by two examples: the\npi-pi* transition induced by a laser field, and the destruction of bonds and\nformation of lone pairs in a scattering process.",
"arxiv_id": "physics/0404126",
"authors": [
"Tobias Burnus",
"Miguel A. L. Marques",
"Eberhard K. U. Gross"
],
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"physics.chem-ph",
"physics.comp-ph"
],
"doi": "10.1103/PhysRevA.71.010501",
"journal_ref": "Phys. Rev. A 71, 010501(R) (2005)",
"title": "Time-dependent electron localization function",
"url": "https://arxiv.org/abs/physics/0404126"
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