Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Continuous configuration time-dependent self-consistent field method for polyatomic quantum dynamical problems.

Dong H Zhang1, Weizhu Bao, Minghui Yang

  • 1Center for Theoretical and Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, People's Republic of China 116023.

The Journal of Chemical Physics
|April 20, 2005
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Solving the vibrational Schrödinger equation with artificial neural networks.

Nature communications·2026
Same author

A global fundamental invariant neural network potential energy surface and dynamics study of the hydroxyl radical and ammonia reaction.

Physical chemistry chemical physics : PCCP·2026
Same author

Roaming dynamics in highly excited-state unimolecular and complex bimolecular reactions.

Physical chemistry chemical physics : PCCP·2026
Same author

Observation of van der Waals resonances in low-energy F + H<sub>2</sub>(<i>v</i> = 0, <i>j</i> = 1) reaction.

National science review·2026
Same author

Unveiling a flip-over retention mechanism in the gas-phase Cl<sup>-</sup> + (CH<sub>3</sub>)<sub>3</sub>CI S<sub>N</sub>2 reaction.

Nature communications·2026
Same author

Monomeric Neural Network Potential for General Covalent Molecules: Linear Alkanes as an Example.

Journal of chemical theory and computation·2026
Same journal

Metastable excited states of iodide-alkyl halide cluster anions: Insights from photodetachment spectroscopy and non-Hermitian quantum chemistry.

The Journal of chemical physics·2026
Same journal

Pressure-induced thermal expansion anomalies in dhcp iron hydride associated with magnetoelastic coupling.

The Journal of chemical physics·2026
Same journal

Seniority eigenstate configuration interaction.

The Journal of chemical physics·2026
Same journal

A data-driven modeling study on the accurate identification of Doppler-free saturated absorption spectra in diatomic tellurium (130Te2).

The Journal of chemical physics·2026
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
See all related articles

A new computational method simplifies studying complex chemical reactions. This efficient approach accurately models interactions between reaction systems and their environments.

Area of Science:

  • * Computational Chemistry
  • * Quantum Dynamics
  • * Chemical Physics

Background:

  • * Studying polyatomic dynamical problems requires sophisticated computational methods.
  • * Accurately modeling the correlations between reaction systems and their environments is crucial.

Purpose of the Study:

  • * To develop a new computational method for polyatomic dynamical problems.
  • * To apply the method to a reaction system coupled to a bath.

Main Methods:

  • * Developed a continuous configuration time-dependent self-consistent field (CTDSCF) method.
  • * Utilized the discrete variable representation (DVR) for the reaction system.
  • * Applied the CTDSCF-DVR method to a system coupled to a bath.

Main Results:

Related Experiment Videos

  • * The new CTDSCF method is highly efficient.
  • * The method's equations are as simple as the traditional single configuration approach.
  • * The method effectively accounts for correlations between the reaction system and bath modes.

Conclusions:

  • * The developed CTDSCF method offers an efficient and accurate approach for polyatomic dynamical problems.
  • * This method provides a valuable tool for studying complex chemical systems, including those interacting with an environment.