The DOI matches its Crossref record; 39 of the 39 references it cites were found in a registry or an index.
Ab initio Ehrenfest dynamics
Abstract
We present an ab initio direct Ehrenfest dynamics scheme using a three time-step integrator. The three different time steps are implemented with nuclear velocity Verlet, nuclear-position-coupled midpoint Fock integrator, and time-dependent Hartree-Fock with a modified midpoint and unitary transformation algorithm. The computational cost of the ab initio direct Ehrenfest dynamics presented here is found to be only a factor of 2–4 larger than that of Born-Oppenheimer (BO) dynamics. As an example, we compute the vibration of the NaCl molecule and the intramolecular torsional motion of H2CNH2+ by Ehrenfest dynamics compared with BO dynamics. For the vibration of NaCl with an initial kinetic energy of 1.16 eV, Ehrenfest dynamics converges to BO dynamics with the same vibrational frequency. The intramolecular rotation of H2CNH2+ produces significant electronic excitation in the Ehrenfest trajectory. The amount of nonadiabaticity, suggested by the amplitude of the coherent progression of the excited and ground electronic states, is observed to be directly related to the strength of the electron-nuclear coupling. Such nonadiabaticity is seen to have a significant effect on the dynamics compared with the adiabatic approximation.
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
Unified Approach for Molecular Dynamics and Density-Functional Theory
Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,754
Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., & Joannopoulos, J. D. (1992) · Reviews of Modern Physics · doi:10.1103/revmodphys.64.1045 · Cited by 9,728
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
Verlet, L. (1967) · Physical Review · doi:10.1103/physrev.159.98 · Cited by 9,534
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Stratmann, R. E., Scuseria, G. E., & Frisch, M. J. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477483 · Cited by 5,099
Self-citationMolecular dynamics with electronic transitions
Tully, J. C. (1990) · The Journal of Chemical Physics · doi:10.1063/1.459170 · Cited by 4,000
Self-citationEncyclopedia of Computational Chemistry
(1998) · Wiley eBooks · doi:10.1002/0470845015 · Cited by 2,742
Methods in Computational Physics
Alder, B., Fernbach, S., Rotenberg, M., & Gillis, J. (1964) · Physics Today · doi:10.1063/1.3051748 · Cited by 2,207
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2
Tully, J. C., & Preston, R. K. (1971) · The Journal of Chemical Physics · doi:10.1063/1.1675788 · Cited by 1,636
Self-citationTheory of chemical reaction dynamics
Baer, M. D. (1985) · Cited by 1,255
Cited by
Isomerization Through Conical Intersections
Levine, B. G., & Martínez, T. J. (2007) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.57.032905.104612 · Cited by 873
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
Brunk, E., & Rothlisberger, U. (2015) · Chemical Reviews · doi:10.1021/cr500628b · Cited by 494
Understanding the Surface Hopping View of Electronic Transitions and Decoherence
Subotnik, J. E., Jain, A., Landry, B., Petit, A., Ouyang, W., & Bellonzi, N. (2016) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-040215-112245 · Cited by 438
Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer
Warburton, R. E., Soudackov, A. V., & Hammes-Schiffer, S. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00929 · Cited by 322
Metadata
- Authors
- Li, X., Tully, J. C., Schlegel, H. B., & Frisch, M. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2005-08-22
- Volume
- 123
- Issue
- 8
- Pages
- 084106-084106
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2004931654
- Cited by
- 386
- References
- 39
- FWCI
- 4.30
- Type
- journal article
- Language
- en
- Open access
- closed
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: Ab initio Ehrenfest dynamics. https://app.cochat.ai/papers/10.1063/1.2008258
- The paper
- Li, X., Tully, J. C., Schlegel, H. B., & Frisch, M. J. (2005). Ab initio Ehrenfest dynamics. The Journal of Chemical Physics. https://doi.org/10.1063/1.2008258
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.
