Search research articles

Related Concept Videos

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

Multi-Step Reactions

Multi-Step Reactions

Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...

Hybridization of Atomic Orbitals I

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...

Distribution of Molecular Speeds

Distribution of Molecular Speeds

The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...

Step-Growth Polymerization: Overview

Step-Growth Polymerization: Overview

Step-growth or condensation polymerization is a stepwise reaction of bi or multifunctional monomers to form long-chain polymers. As all the monomers are reactive, most of the monomers are consumed at the early stages of the reaction to form small chains of reactive oligomers, which then combine to form long polymer chains in the late stages. Hence, the reaction has to proceed for a long time to achieve high molecular weight polymers.
Many natural and synthetic polymers are produced by...

Molecular Weight of Step-Growth Polymers

Molecular Weight of Step-Growth Polymers

Step growth polymerization involves bi or multifunctional monomers. Bifunctional monomers react to form linear step growth polymers, whereas multifunctional monomers react to form non-linear or branched polymers.
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...

You might also read

Related Articles

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

Sort by

Same author

Slow Dephasing of Coherent Optical Phonons in Two-Dimensional Lead Organic Chalcogenides.

Journal of the American Chemical Society·2024

Same author

Molecular insights into the water dissociation and proton dynamics at the β-TaON (100)/water interface.

Physical chemistry chemical physics : PCCP·2024

Same author

Pressure induced structural and electronic band transition in CsPbBr<sub>3</sub>.

Communications chemistry·2024

Same author

Speeding-up Hybrid Functional-Based <i>Ab Initio</i> Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat.

Journal of chemical theory and computation·2023

Same author

Dimensionality Engineering of Lead Organic Chalcogenide Semiconductors.

Journal of the American Chemical Society·2023

Same author

Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe<sup>2+</sup> /Fe<sup>3+</sup> Redox Reaction.

Chemphyschem : a European journal of chemical physics and physical chemistry·2022

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Search research articles

Related Experiment Video

Updated: Jan 5, 2026

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

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

Published on: September 17, 2021

Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based

Sagarmoy Mandal¹, Nisanth N Nair¹

¹Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208016, India.

The Journal of Chemical Physics

|October 24, 2019

Summary

This summary is machine-generated.

This study introduces a computational strategy combining adaptively compressed exchange operators and multiple time step integration to reduce the cost of ab initio molecular dynamics (AIMD) simulations for condensed matter systems.

More Related Videos

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

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

Published on: April 12, 2019

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Related Experiment Videos

Last Updated: Jan 5, 2026

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

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

Published on: September 17, 2021

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

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

Published on: April 12, 2019

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Area of Science:

Computational Chemistry
Materials Science
Condensed Matter Physics

Background:

Ab initio molecular dynamics (AIMD) simulations using hybrid density functionals offer high accuracy for condensed matter systems.
The computational expense of applying the Hartree-Fock exchange operator limits routine use of these accurate AIMD methods.

Purpose of the Study:

To develop and demonstrate a computationally efficient strategy for AIMD simulations.
To reduce the significant computational cost associated with hybrid density functional calculations in AIMD.

Main Methods:

Employs adaptively compressed exchange operator formulation.
Integrates multiple time step (MTS) techniques.
Applies the combined strategy to realistic condensed matter systems.

Main Results:

Significantly reduces the computational cost of AIMD simulations.
Demonstrates the efficiency of the proposed method for practical applications.
Enables more routine use of accurate AIMD simulations.

Conclusions:

The developed strategy effectively lowers the computational barrier for accurate AIMD.
This approach facilitates the study of complex condensed matter systems.
Advances the applicability of high-accuracy computational methods in materials science.