Search research articles

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

Related Concept Videos

Thermodynamic Potentials

Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...

The Debye–Hückel Theory of Electrolyte Solutions

The Debye–Hückel Theory of Electrolyte Solutions

The Debye–Hückel theory, established by Peter Debye and Erich Hückel in 1923, is a fundamental concept in physical chemistry. It provides an understanding of the behavior of strong electrolytes in solution, particularly explaining their deviations from ideal behavior.The theory is based on Coulombic interactions (the attraction or repulsion between charged particles) between ions in solution. In an ionic solution, oppositely charged ions tend to attract each other. This means that cations...

Potential Due to a Polarized Object

Potential Due to a Polarized Object

A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...

Debye–Huckel–Onsager Conductance Equation

Debye–Huckel–Onsager Conductance Equation

The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect. According to this equation,...

Calculations of Electric Potential II

Calculations of Electric Potential II

An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...

Electrostatic Boundary Conditions in Dielectrics

Electrostatic Boundary Conditions in Dielectrics

When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity.

You might also read

Related Articles

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

Sort by

Same author

Acid-Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger's Cat in Glutamine-Derived Crystals.

The journal of physical chemistry letters·2025

Same author

Mixed Methods Assessment of Partnerships and Coalitions in SNAP Education (SNAP-Ed).

Health promotion practice·2025

Same author

Stabilization of Short- and Long-Range Magnetic Ordering through the Cooperative Effect of 1D [CuO<sub>4</sub>]<sub>∞</sub> Chains and [CuO<sub>2</sub>X<sub>2</sub>] Quadrilateral in Quasi-1D Spin-1/2 Systems.

Angewandte Chemie (International ed. in English)·2024

Same author

Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method.

Journal of chemical theory and computation·2024

Same author

How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH<sub>3</sub>.

Physical chemistry chemical physics : PCCP·2024

Same author

The Role of Water Molecules on Polaron Behavior at Rutile (110) Surface: A Constrained Density Functional Theory Study.

The journal of physical chemistry letters·2024

Search research articles

Related Experiment Video

Updated: Jul 10, 2026

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

Ultrasoft pseudopotentials in time-dependent density-functional theory.

Brent Walker¹, Ralph Gebauer

¹The Abdus Salam International Centre for Theoretical Physics, 34014 Trieste, Italy.

The Journal of Chemical Physics

|November 6, 2007

Summary

This summary is machine-generated.

We present an efficient ultrasoft pseudopotential (USPP) formulation for time-dependent density-functional theory. This method accelerates calculations of optical absorption spectra, demonstrating significant benefits over norm-conserving pseudopotentials.

More Related Videos

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Related Experiment Videos

Last Updated: Jul 10, 2026

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

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Area of Science:

Computational Physics
Quantum Chemistry
Materials Science

Background:

Plane wave based time-dependent density-functional theory (TDDFT) is crucial for studying electronic excited states.
Ultrasoft pseudopotentials (USPPs) offer computational advantages but are challenging to implement in TDDFT.
Efficient TDDFT calculations are needed for accurate prediction of material properties.

Purpose of the Study:

To develop and implement an efficient formulation for using ultrasoft pseudopotentials (USPPs) within plane wave based time-dependent density-functional theory (TDDFT).
To provide practical implementation details for USPPs in both real-time propagation and linear-response schemes.
To demonstrate the computational benefits of the USPP formulation through calculations of optical absorption spectra.

Main Methods:

Developed an efficient formulation for ultrasoft pseudopotentials (USPPs) in plane wave based TDDFT.
Implemented USPP functionality within real-time propagation and Lanczos-based linear-response schemes.
Calculated optical absorption spectra of fullerene C(60) using the developed methodology.

Main Results:

Successfully implemented USPPs in TDDFT for both real-time and linear-response calculations.
Demonstrated the efficiency of the USPP formulation by calculating the optical absorption spectra of C(60).
Showed faster convergence of optical spectra calculations with USPPs compared to norm-conserving pseudopotentials.

Conclusions:

The developed USPP formulation provides an efficient approach for TDDFT calculations.
USPPs significantly improve the convergence rates for calculating optical absorption spectra.
This methodology offers substantial computational benefits for electronic structure studies.