dorsal/arxiv
View SchemaCalculating state-to-state transition probabilities within TDDFT
| Authors | Nina Rohringer, Simone Peter, Joachim Burgdörfer |
|---|---|
| Categories | |
| ArXiv ID | quant-ph/0511167 |
| URL | https://arxiv.org/abs/quant-ph/0511167 |
Abstract
The determination of the elements of the S-matrix within the framework of time-dependent density-functional theory (TDDFT) has remained a widely open question. We explore two different methods to calculate state-to-state transition probabilities. The first method closely follows the extraction of the S-matrix from the time-dependent Hartree-Fock approximation. This method suffers from cross-channel correlations resulting in oscillating transition probabilities in the asymptotic channels. An alternative method is proposed which corresponds to an implicit functional in the time-dependent density. It gives rise to stable and accurate transition probabilities. An exactly solvable two-electron system serves as benchmark for a quantitative test.
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"abstract": "The determination of the elements of the S-matrix within the framework of\ntime-dependent density-functional theory (TDDFT) has remained a widely open\nquestion. We explore two different methods to calculate state-to-state\ntransition probabilities. The first method closely follows the extraction of\nthe S-matrix from the time-dependent Hartree-Fock approximation. This method\nsuffers from cross-channel correlations resulting in oscillating transition\nprobabilities in the asymptotic channels. An alternative method is proposed\nwhich corresponds to an implicit functional in the time-dependent density. It\ngives rise to stable and accurate transition probabilities. An exactly solvable\ntwo-electron system serves as benchmark for a quantitative test.",
"arxiv_id": "quant-ph/0511167",
"authors": [
"Nina Rohringer",
"Simone Peter",
"Joachim Burgd\u00f6rfer"
],
"categories": [
"quant-ph"
],
"title": "Calculating state-to-state transition probabilities within TDDFT",
"url": "https://arxiv.org/abs/quant-ph/0511167"
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