dorsal/arxiv
View SchemaNon-adiabatic quantum molecular dynamics: Ionization of many electron systems
| Authors | Mathias Uhlmann, Thomas Kunert, Ruediger Schmidt |
|---|---|
| Categories | |
| ArXiv ID | quant-ph/0509112 |
| URL | https://arxiv.org/abs/quant-ph/0509112 |
| DOI | 10.1088/0953-4075/39/14/007 |
Abstract
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples self-consistently a classical description of the nuclei with a quantum mechanical treatment of the electrons in atomic many-body systems. In this paper we extend the formalism by introducing absorbing boundary conditions via an imaginary potential. It is shown how this potential can be constructed in time-dependent density functional theory in basis expansion. The approach is first tested on the hydrogen atom and the pre-aligned hydrogen molecular ion H2+ in intense laser fields where reference calculations are available. It is then applied to study the ionization of non-aligned H2+ and H2. Striking differences in the orientation dependence between both molecules are found. Surprisingly, enhanced ionization is predicted for perpendicularly aligned molecules.
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"abstract": "We propose a novel method to describe realistically ionization processes with\nabsorbing boundary conditions in basis expansion within the formalism of the\nso-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples\nself-consistently a classical description of the nuclei with a quantum\nmechanical treatment of the electrons in atomic many-body systems. In this\npaper we extend the formalism by introducing absorbing boundary conditions via\nan imaginary potential. It is shown how this potential can be constructed in\ntime-dependent density functional theory in basis expansion. The approach is\nfirst tested on the hydrogen atom and the pre-aligned hydrogen molecular ion\nH2+ in intense laser fields where reference calculations are available. It is\nthen applied to study the ionization of non-aligned H2+ and H2. Striking\ndifferences in the orientation dependence between both molecules are found.\nSurprisingly, enhanced ionization is predicted for perpendicularly aligned\nmolecules.",
"arxiv_id": "quant-ph/0509112",
"authors": [
"Mathias Uhlmann",
"Thomas Kunert",
"Ruediger Schmidt"
],
"categories": [
"quant-ph"
],
"doi": "10.1088/0953-4075/39/14/007",
"title": "Non-adiabatic quantum molecular dynamics: Ionization of many electron systems",
"url": "https://arxiv.org/abs/quant-ph/0509112"
},
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