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An accurate and efficient scheme for propagating the time dependent Schrödinger equation
Abstract
A new propagation scheme for the time dependent Schrödinger equation is based on a Chebychev polynomial expansion of the evolution operator Û=exp(−iĤt). Combined with the Fourier method for calculating the Hamiltonian operation the scheme is not only extremely accurate but is up to six times more efficient than the presently used second order differencing propagation scheme.
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Citations
Cited by
Manthe, U., Meyer, H.-D., & Cederbaum, L. S. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463007 · Cited by 998
Wall, M. R., & Neuhauser, D. (1995) · The Journal of Chemical Physics · doi:10.1063/1.468999 · Cited by 567
Harmonic inversion of time signals and its applications
Mandelshtam, V. A., & Taylor, H. S. (1997) · The Journal of Chemical Physics · doi:10.1063/1.475324 · Cited by 515
The dissociation of diatomic molecules at surfaces
Darling, G. R., & Holloway, S. (1995) · Reports on Progress in Physics · doi:10.1088/0034-4885/58/12/001 · Cited by 398
From Quantum to Classical Molecular Dynamics: Reduced Models and Numerical Analysis
Lubich, C. (2008) · Zurich Lectures in Advanced Mathematics · doi:10.4171/067 · Cited by 366
Metadata
- Authors
- Tal-Ezer, H., & Kosloff, R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1984-11-01
- Volume
- 81
- Issue
- 9
- Pages
- 3967-3971
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2005315955
- Cited by
- 1,472
- References
- 0
- FWCI
- 13.67
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: An accurate and efficient scheme for propagating the time dependent Schrödinger equation. https://app.cochat.ai/papers/10.1063/1.448136
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- Tal-Ezer, H., & Kosloff, R. (1984). An accurate and efficient scheme for propagating the time dependent Schrödinger equation. The Journal of Chemical Physics. https://doi.org/10.1063/1.448136
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
