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

Continuous Charge Distributions01:17

Continuous Charge Distributions

7.9K
Imagine a bucket of water. It contains many molecules, of the order of 1026 molecules. Thus, although it contains discrete elements (molecules) at the microscopic level, macroscopically, it can be considered continuous. Small volume elements of water, infinitesimal compared to the bulk of the bucket's volume, still contain many molecules. Under this framework, quantized matter is approximated as continuous for practical purposes.
The electric charge can also be subjected to an analogical...
7.9K
Energy Associated With a Charge Distribution01:21

Energy Associated With a Charge Distribution

1.9K
The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
1.9K
Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

650
Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
650
Displacement Current01:19

Displacement Current

3.7K
Ampère's law, in its usual form, does not work in places where the current changes with time and is not steady. Thus, Maxwell suggested including an additional contribution, called the displacement current, Id, to the real conduction current I.
3.7K
Electrostatic Boundary Conditions01:16

Electrostatic Boundary Conditions

884
Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
884

You might also read

Related Articles

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

Sort by
Same author

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

The Journal of chemical physics·2021
Same author

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics.

The Journal of chemical physics·2021
Same author

CLIFF: A component-based, machine-learned, intermolecular force field.

The Journal of chemical physics·2021
Same author

Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory.

The Journal of chemical physics·2021
Same author

A zeroth-order active-space frozen-orbital embedding scheme for multireference calculations.

The Journal of chemical physics·2021
Same author

Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation.

The Journal of chemical physics·2020

Related Experiment Video

Updated: Jan 4, 2026

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
11:33

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics

Published on: January 19, 2018

10.2K

Time dependent adaptive configuration interaction applied to attosecond charge migration.

Jeffrey B Schriber1, Francesco A Evangelista2

  • 1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30318, USA.

The Journal of Chemical Physics
|November 10, 2019
PubMed
Summary
This summary is machine-generated.

We introduce time-dependent adaptive configuration interaction (TD-ACI), a tunable method for accurately simulating electron dynamics. TD-ACI captures strong correlation effects for ground and excited states, aiding in understanding molecular charge migration.

More Related Videos

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

9.4K
Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments
08:40

Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments

Published on: January 20, 2022

4.8K

Related Experiment Videos

Last Updated: Jan 4, 2026

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
11:33

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics

Published on: January 19, 2018

10.2K
Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

9.4K
Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments
08:40

Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments

Published on: January 20, 2022

4.8K

Area of Science:

  • Quantum chemistry
  • Computational physics
  • Molecular dynamics

Background:

  • Accurate simulation of electron dynamics is crucial for understanding molecular processes.
  • Existing methods often struggle with strong correlation effects or computational cost.

Purpose of the Study:

  • To present a novel time-dependent adaptive configuration interaction (TD-ACI) method.
  • To demonstrate TD-ACI's capability in computing electron dynamics for ground and excited states.
  • To apply TD-ACI to benchmark systems and experimentally relevant molecules.

Main Methods:

  • Development of a time-dependent selected configuration interaction method based on adaptive configuration interaction (ACI).
  • Iterative selection of a determinant basis for real-time wave function propagation.
  • Application to model systems (benzene) and experimental systems (iodoacetylene).

Main Results:

  • TD-ACI successfully builds compact bases for accurate real-time electron dynamics.
  • The method captures strong correlation effects in both ground and excited states.
  • TD-ACI accurately reproduces attosecond charge migration dynamics in benzene and iodoacetylene.

Conclusions:

  • TD-ACI is a valuable and tunable method for studying electron dynamics.
  • It serves as a benchmark theory for accurate and affordable time-dependent multireference methods.
  • This work advances the computational study of ultrafast molecular processes.