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

Numerical Calculations01:24

Numerical Calculations

486
In engineering applications, the representation of the numerical value is critical. Presenting or reporting the answer is one of the essential parts of engineering practices. Numerical calculations are performed using handheld calculators or computers since numerically accurate answers are always preferred.
The solution to a problem is obtained using different methods. While manually solving algebraic symbols is one of the most common methods, the graphical method is often preferred. Computers...
486
Accelerating Fluids01:17

Accelerating Fluids

1.4K
When a fluid is in constant acceleration, the pressure and buoyant force equations are modified. Suppose a beaker is placed in an elevator accelerating upward with a constant acceleration, a. In the beaker, assume there is a thin cylinder of height h with an infinitesimal cross-sectional area, ΔS.
The motion of the liquid within this infinitesimal cylinder is considered to obtain the pressure difference. Three vertical forces act on this liquid:
1.4K
Parallel Processing01:20

Parallel Processing

218
The brain processes sensory information rapidly due to parallel processing, which involves sending data across multiple neural pathways at the same time. This method allows the brain to manage various sensory qualities, such as shapes, colors, movements, and locations, all concurrently. For instance, when observing a forest landscape, the brain simultaneously processes the movement of leaves, the shapes of trees, the depth between them, and the various shades of green. This enables a quick and...
218
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

100
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
100
Linear Approximation in Time Domain01:21

Linear Approximation in Time Domain

120
Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
120
Ampere-Maxwell's Law: Problem-Solving01:17

Ampere-Maxwell's Law: Problem-Solving

739
A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
To solve the problem, we can use the equations from the analysis of an RC circuit and Maxwell's version of Ampère's law.
For the first part of...
739

You might also read

Related Articles

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

Sort by
Same author

Quantum Chemistry Software for Molecules and Materials.

The journal of physical chemistry. A·2026
Same author

A length-gauge origin-invariant approach to vibrational circular dichroism spectra without gauge-including atomic orbitals.

The Journal of chemical physics·2026
Same author

Analytic Computation of Vibrational Circular Dichroism Spectra Using Configuration Interaction Methods.

The journal of physical chemistry. A·2026
Same author

A Review of 2025 at <i>The Journal of Physical Chemistry A</i>.

The journal of physical chemistry. A·2026
Same author

Tunneling through 100 Years of Quantum Mechanics: An ACS Collection to Celebrate the Centennial.

ACS applied materials & interfaces·2025
Same author

Occurrence and Impact of Electric-Field-Induced Discontinuities in Correlation Energies from Localized Pair-Natural-Orbital Methods.

The journal of physical chemistry. A·2025
Same journal

Complementing Onsager's Conductivity Theory by Grotthuss Mechanism Mitigation via Ion-Induced Depletion of Hydrogen-Bond-Donating Water.

Journal of chemical theory and computation·2026
Same journal

Microscopic Stress in Biomembranes: A Perspective on Key Concepts, Methods, and Applications.

Journal of chemical theory and computation·2026
Same journal

Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame.

Journal of chemical theory and computation·2026
Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026
Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Sep 2, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K

Accelerating Real-Time Coupled Cluster Methods with Single-Precision Arithmetic and Adaptive Numerical Integration.

Zhe Wang1, Benjamin G Peyton1, T Daniel Crawford1

  • 1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.

Journal of Chemical Theory and Computation
|August 8, 2022
PubMed
Summary
This summary is machine-generated.

We optimized real-time coupled cluster (RTCC) simulations for computational efficiency. Using single-precision arithmetic and GPU acceleration significantly reduces costs without compromising UV/vis absorption spectra accuracy.

More Related Videos

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.6K
A Protocol for Real-time 3D Single Particle Tracking
10:16

A Protocol for Real-time 3D Single Particle Tracking

Published on: January 3, 2018

15.0K

Related Experiment Videos

Last Updated: Sep 2, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.6K
A Protocol for Real-time 3D Single Particle Tracking
10:16

A Protocol for Real-time 3D Single Particle Tracking

Published on: January 3, 2018

15.0K

Area of Science:

  • Quantum chemistry
  • Computational physics
  • Spectroscopy

Background:

  • Real-time coupled cluster (RTCC) methods are computationally intensive for simulating quantum dynamics.
  • High-level theories like coupled cluster demand significant computing resources.
  • Efficient simulation is crucial for understanding molecular properties and reactions.

Purpose of the Study:

  • To enhance the computational efficiency of real-time coupled cluster (RTCC) methods.
  • To investigate the impact of numerical precision and hardware acceleration on RTCC simulations.
  • To explore advanced numerical integration techniques for improved performance and stability.

Main Methods:

  • Utilized single-precision arithmetic to reduce storage and computational costs.
  • Implemented a GPU-based approach for accelerating calculations.
  • Evaluated adaptive numerical integration algorithms, including the Cash-Karp integrator.
  • Tested a mixed-step integrator based on the fourth-order Runge-Kutta method.

Main Results:

  • Single-precision arithmetic reduced costs by approximately a factor of 2 with no significant impact on UV/vis absorption spectra.
  • GPU implementation achieved speedups of up to a factor of 14 in simulations of water clusters.
  • Adaptive integrators offered a balance between computational cost and numerical stability.
  • A mixed-step Runge-Kutta integrator demonstrated stable propagation under strong external fields with adapted time steps.

Conclusions:

  • Single-precision arithmetic and GPU acceleration are effective strategies for improving RTCC efficiency.
  • Careful selection of numerical integration algorithms is key to optimizing performance and stability.
  • The developed methods enable more accessible and efficient real-time quantum dynamics simulations.