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 Concept Videos

Hydraulic Jump: Problem Solving01:16

Hydraulic Jump: Problem Solving

348
To analyze a hydraulic jump in a rectangular channel with a flow speed of 6 meters per second, follow these steps:Calculate Effective Upstream Velocity:When the downstream gate closes, a hydraulic jump forms, traveling upstream at 2 meters per second. This wave speed combines with the initial channel flow velocity, creating an effective upstream velocity.Identify Flow Velocities Before and After the Hydraulic Jump:Upstream of the hydraulic jump, the effective flow velocity includes both the...
348
Adjusting a Traverse01:12

Adjusting a Traverse

269
In the site survey of a four-sided traverse, internal angles are essential to ensure geometric accuracy. The survey revealed that the sum of the measured internal angles was 359 degrees and 48 minutes, which is 12 minutes less than the expected 360 degrees. This discrepancy signals an error likely arising from measurement inaccuracies during the fieldwork.To rectify this error, the adjustment process involved distributing the 12-minute shortfall equally across the four internal angles. By...
269
Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

3.6K
Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
3.6K
Vertical Curve: Problem Solving01:23

Vertical Curve: Problem Solving

345
Vertical curves provide the transition between two roadway grades, ensuring safety, comfort, and functionality. Calculating elevations at specific stations along the curve involves several systematic steps based on the curve's geometry and provided design parameters.The vertical curve is defined by its length, grades, Point of Vertical Intersection (P.V.I.) location, and P.V.I. elevation. The stations of the Point of Vertical Curvature (P.V.C.), where the curve begins, and the Point of Vertical...
345
Design Example: Traverse Angle Computations01:25

Design Example: Traverse Angle Computations

231
Traverse angle computations are a critical component of surveying, used to compute the internal angles within a closed traverse. A traverse consists of a series of connected lines forming a closed loop, often used for land boundary delineation or mapping. Calculating the internal angles ensures accuracy in the traverse geometry and is essential for checking survey data integrity.The process begins with known azimuths and bearings of the traverse sides. Internal angles at each vertex are...
231
Propagation of Action Potentials01:23

Propagation of Action Potentials

8.3K
The propagation of an action potential refers to the process by which a nerve impulse, or "action potential," travels along a neuron.
Neurons (nerve cells) have a resting membrane potential, with a slightly negative charge inside compared to outside. This is maintained by ion channels, such as sodium (Na+) and potassium (K+) channels, which control the flow of ions. When a stimulus, like a touch or a signal from another neuron, triggers the neuron, sodium channels open, allowing sodium ions to...
8.3K

You might also read

Related Articles

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

Sort by
Same author

Electron transfer, diabatic couplings, and vibronic energy gaps in a phase space electronic structure framework.

The Journal of chemical physics·2026
Same author

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion Pairing.

Journal of chemical theory and computation·2026
Same author

Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein-de Haas.

The journal of physical chemistry letters·2026
Same author

Recovering Exact Vibrational Energies within a Phase Space Electronic Structure Framework.

Journal of chemical theory and computation·2025
Same author

Erratum: "A basis-free phase space electronic Hamiltonian that recovers beyond Born-Oppenheimer electronic momentum and current density" [J. Chem. Phys. 162, 144111 (2025)].

The Journal of chemical physics·2025
Same author

Correction to "A Phase-Space View of Vibrational Energies without the Born-Oppenheimer Framework".

Journal of chemical theory and computation·2025
Same journal

The influence of chirality on the macroscopic behavior of multiferroic smectic phases.

The Journal of chemical physics·2026
Same journal

Polaron transformed canonically consistent quantum master equation.

The Journal of chemical physics·2026
Same journal

The x-ray absorption spectrum of the propargyl radical C3H3●.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. I. Conformer- and isomer-resolved infrared spectra.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. II. Isomer-resolved unimolecular dynamics.

The Journal of chemical physics·2026
Same journal

Quantum state-to-state dynamics studies of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction based on a new HCO(12A″) potential energy surface.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: Dec 8, 2025

Measuring the Switch Cost of Smartphone Use While Walking
07:00

Measuring the Switch Cost of Smartphone Use While Walking

Published on: April 30, 2020

2.1K

A "backtracking" correction for the fewest switches surface hopping algorithm.

Gaohan Miao1, Xuezhi Bian1, Zeyu Zhou1

  • 1Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.

The Journal of Chemical Physics
|September 23, 2020
PubMed
Summary
This summary is machine-generated.

We introduce a backtracking correction to the fewest switches surface hopping (FSSH) algorithm. This method enhances accuracy for nuclear dynamics simulations, especially with complex electronic Hamiltonians, by reducing unnecessary quantum state hops.

More Related Videos

Design and Analysis for Fall Detection System Simplification
08:05

Design and Analysis for Fall Detection System Simplification

Published on: April 6, 2020

11.0K
A System for Tracking the Dynamics of Social Preference Behavior in Small Rodents
08:38

A System for Tracking the Dynamics of Social Preference Behavior in Small Rodents

Published on: November 21, 2019

8.0K

Related Experiment Videos

Last Updated: Dec 8, 2025

Measuring the Switch Cost of Smartphone Use While Walking
07:00

Measuring the Switch Cost of Smartphone Use While Walking

Published on: April 30, 2020

2.1K
Design and Analysis for Fall Detection System Simplification
08:05

Design and Analysis for Fall Detection System Simplification

Published on: April 6, 2020

11.0K
A System for Tracking the Dynamics of Social Preference Behavior in Small Rodents
08:38

A System for Tracking the Dynamics of Social Preference Behavior in Small Rodents

Published on: November 21, 2019

8.0K

Area of Science:

  • Quantum chemistry
  • Computational physics
  • Chemical dynamics

Background:

  • Surface hopping algorithms are crucial for simulating non-adiabatic dynamics.
  • Tully's fewest switches surface hopping (FSSH) is a widely used method.
  • Standard FSSH can struggle with accuracy in complex systems, particularly with complex-valued Hamiltonians.

Purpose of the Study:

  • To improve the accuracy and reliability of the FSSH algorithm.
  • To address the failure of standard FSSH with complex-valued electronic Hamiltonians.
  • To introduce a computationally inexpensive correction to FSSH.

Main Methods:

  • A novel "backtracking" mechanism is proposed for the FSSH algorithm.
  • The method involves rewinding dynamics upon detection of consecutive hops.
  • The modified algorithm is tested for nuclear dynamics in multidimensional configuration spaces.

Main Results:

  • The backtracking correction significantly improves the accuracy of surface hopping.
  • The enhanced FSSH method performs well even with complex-valued electronic Hamiltonians.
  • The computational overhead of the backtracking mechanism is minimal.

Conclusions:

  • The proposed backtracking correction makes surface hopping a more robust and accurate method for nuclear dynamics.
  • This advancement is particularly important for systems described by complex-valued electronic Hamiltonians.
  • Further investigation is warranted to assess the impact on real-valued Hamiltonians, including spin effects.