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

Adiabatic Processes for an Ideal Gas01:18

Adiabatic Processes for an Ideal Gas

When an ideal gas is compressed adiabatically, that is, without adding heat, work is done on it, and its temperature increases. In an adiabatic expansion, the gas does work, and its temperature drops. Adiabatic compressions actually occur in the cylinders of a car, where the compressions of the gas-air mixture take place so quickly that there is no time for the mixture to exchange heat with its environment. Nevertheless, because work is done on the mixture during the compression, its...
Coupled Reactions01:17

Coupled Reactions

Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions. Cells...
Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

You might also read

Related Articles

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

Sort by
Same author

Realization of the Bienenstock-Cooper-Munro rule in a single memristor.

Nature communications·2026
Same author

Hydrogen reduced interstitial-vacancy cluster recombination in metals.

Nature communications·2026
Same author

Stable, Fast, and Accurate Kohn-Sham Matrix Reconstruction in Gaussian Basis for Open-Shell Molecular and Condensed-Phase Systems via Density Matrix Penalization.

Journal of chemical theory and computation·2026
Same author

Non-Arrhenius threshold switching by field-driven dipolar ordering.

Nature communications·2026
Same author

Deep eutectic solvents@enteric technology for orally delivering anticoagulant macromolecule drug.

Acta pharmaceutica Sinica. B·2026
Same author

Efficient Electrochemical Urea Synthesis From CO<sub>2</sub> and N<sub>2</sub> in Moderate Pressure.

Angewandte Chemie (International ed. in English)·2026

Related Experiment Video

Updated: Jul 14, 2026

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

An Efficient On-the-Fly Nonadiabatic Coupling Framework Integrated into CP2K.

Xiaoke He1, Hsiao-Yi Tsai1, Ziwei Chai2

  • 1School of Physics, Beihang University, Beijing 100191, China.

The Journal of Physical Chemistry Letters
|July 13, 2026
PubMed
Summary

This study integrates nonadiabatic coupling (NAC) calculations into CP2K, enabling efficient large-scale simulations of hot electron relaxation. A new phase correction method ensures numerical stability for accurate nonadiabatic molecular dynamics (NAMD) studies.

More Related Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

Related Experiment Videos

Last Updated: Jul 14, 2026

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

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Nonadiabatic molecular dynamics (NAMD) is crucial for understanding electron relaxation and recombination.
  • High computational costs currently limit NAMD applications to smaller systems.
  • Existing methods often involve complex workflows with external program interfaces.

Purpose of the Study:

  • To implement an efficient on-the-fly nonadiabatic coupling (NAC) calculation module within the CP2K software.
  • To enable large-scale NAMD simulations by reducing computational overhead.
  • To improve the numerical stability and accuracy of NAMD simulations.

Main Methods:

  • Integration of a NAC module directly into the CP2K code.
  • Utilizing CP2K's Gaussian and plane waves (GPW) method for efficient calculations.
  • Development and application of a phase correction scheme for wavefunction consistency.

Main Results:

  • Successful implementation of on-the-fly NAC calculations within CP2K.
  • Demonstrated efficiency for large-scale systems, including pentacene supercells.
  • Phase correction significantly impacts simulation results, confirming its necessity for numerical stability.

Conclusions:

  • The integrated CP2K module enables efficient and accurate large-scale NAMD simulations.
  • The phase correction scheme is essential for reliable results in NAMD.
  • This advancement facilitates the study of complex electronic processes in extended materials.