The DOI matches its Crossref record; 38 of the 38 references it cites were found in a registry or an index.
Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction
Open accessAbstract
It was recently shown [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]10.1103/PhysRevLett.105.123002 that the complete wavefunction for a system of electrons and nuclei evolving in a time-dependent external potential can be exactly factorized into an electronic wavefunction and a nuclear wavefunction. The concepts of an exact time-dependent potential energy surface (TDPES) and exact time-dependent vector potential emerge naturally from the formalism. Here, we present a detailed description of the formalism, including a full derivation of the equations that the electronic and nuclear wavefunctions satisfy. We demonstrate the relationship of this exact factorization to the traditional Born-Oppenheimer expansion. A one-dimensional model of the ${\rm H}_2^+$H2+ molecule in a laser field shows the usefulness of the exact TDPES in interpreting coupled electron-nuclear dynamics: we show how features of its structure indicate the mechanism of dissociation. We compare the exact TDPES with potential energy surfaces from the time-dependent Hartree-approach, and also compare traditional Ehrenfest dynamics with Ehrenfest dynamics on the exact TDPES.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Quantal phase factors accompanying adiabatic changes
Berry, M. V. (1984) · Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences · doi:10.1098/rspa.1984.0023 · Cited by 9,252
Molecular dynamics with electronic transitions
Tully, J. C. (1990) · The Journal of Chemical Physics · doi:10.1063/1.459170 · Cited by 4,000
The multi-configurational time-dependent Hartree approach
Meyer, H.-D., Manthe, U., & Cederbaum, L. S. (1990) · Chemical Physics Letters · doi:10.1016/0009-2614(90)87014-i · Cited by 2,013
Conical Intersections: Electronic Structure, Dynamics and Spectroscopy
Domcke, W., Yarkony, D. R., & Köppel, H. (2004) · Advanced Series in Physical Chemistry · doi:10.1142/5406 · Cited by 1,341
Intersection of potential energy surfaces in polyatomic molecules
Herzberg, G., & Longuet-Higgins, H. C. (1963) · Discussions of the Faraday Society · doi:10.1039/df9633500077 · Cited by 989
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
Ben-Nun, M., Quenneville, J., & Martínez, T. J. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp994174i · Cited by 834
Control of Electron Localization in Molecular Dissociation
Kling, M. F., Siedschlag, C., Verhoef, A. J., Khan, J. I., Schultze, M., Uphues, T., Ni, Y., Uiberacker, M., Drescher, M., Krausz, F., et al. (2006) · Science · doi:10.1126/science.1126259 · Cited by 794
octopus: a first-principles tool for excited electron–ion dynamics
Marques, M. (2003) · Computer Physics Communications · doi:10.1016/s0010-4655(02)00686-0 · Cited by 782
Mixed quantum-classical dynamics
Kapral, R., & Ciccotti, G. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478811 · Cited by 678
Mixed quantum–classical dynamics
Tully, J. C. (1998) · Faraday Discussions · doi:10.1039/a801824c · Cited by 626
Cited by
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Ab Initio Nonadiabatic Quantum Molecular Dynamics
Curchod, B. F. E., & Martínez, T. J. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00423 · Cited by 709
An effective magnetic field from optically driven phonons
Nova, T. F., Cartella, A., Cantaluppi, A., Först, M., Bossini, D., Mikhaylovskiy, R. V., Kimel, A. V., Merlin, R., & Cavalleri, A. (2017) · Nature Physics · doi:10.1038/nphys3925 · Cited by 355
Metadata
- Authors
- Abedi, A., Maitra, N. T., & Gross, E. K. U.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2012-08-27
- Volume
- 137
- Issue
- 22
- Pages
- 22A530-22A530
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2048556244
- Cited by
- 259
- References
- 38
- FWCI
- 4.65
- Type
- journal article
- Language
- en
- Open access
- green
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction. https://app.cochat.ai/papers/10.1063/1.4745836
- The paper
- Abedi, A., Maitra, N. T., & Gross, E. K. U. (2012). Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction. The Journal of Chemical Physics. https://doi.org/10.1063/1.4745836
Data sources
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.
