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

Imperfections in Crystal Structure: Stoichiometric Point Defects

Imperfections in Crystal Structure: Stoichiometric Point Defects

Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...

Improper Integrals: Infinite Intervals

Improper Integrals: Infinite Intervals

An integral is classified as improper due to an infinite interval when at least one of its limits of integration extends to positive or negative infinity. In such cases, the region under the curve is unbounded, and standard techniques for evaluating definite integrals are not directly applicable. Instead, the improper integral is defined through a limiting process that allows one to determine whether the accumulated area remains finite despite the infinite domain.Application to Exponential...

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the concentration...

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,...

Crystal Density

Crystal Density

The crystal lattice structure of a material allows us to determine how many molecules exist in its unit cell. With this information, alongside the unit-cell parameters - three distance parameters (a, b, c) and three angular parameters (α, β, γ).Density (ρ) = (Z × M) / (a × b × c × NA)where:Z is the number of formula units per unit cellM is the molar mass of the substancea, b, and c are the edge lengths of the unit cellNA is Avogadro’s numberFor a simple cubic lattice, atoms are located only at...

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

You might also read

Related Articles

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

Sort by

Same author

Implementation of a specialized neuroprognostication consultation program and associated provider attitudes: A survey-based study.

Resuscitation plus·2025

Same author

Impaired Maternal-Fetal Environment and Risk for Preoperative Focal White Matter Injury in Neonates With Complex Congenital Heart Disease.

Journal of the American Heart Association·2023

Same author

Twenty-five years of observations of soil organic carbon in Swiss croplands showing stability overall but with some divergent trends.

Environmental monitoring and assessment·2019

Same author

Inverse mean field theories.

Physical chemistry chemical physics : PCCP·2018

Same author

Ruthenium Trichloride, Tricyclohexyl- phosphane, 1-Alkynes, Magnesium, Hydrogen, and Water-Ingredients of an Efficient One-Pot Synthesis of Ruthenium Catalysts for Olefin Metathesis.

Angewandte Chemie (International ed. in English)·2018

Same author

Carbynehydridoruthenium Complexes as Catalysts for the Selective, Ring-Opening Metathesis of Cyclopentene with Methyl Acrylate.

Angewandte Chemie (International ed. in English)·2018

Search research articles

Related Experiment Video

Updated: May 13, 2026

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Published on: May 10, 2021

Exact time-dependent density functional theory for impurity models.

Peter Schmitteckert¹, Michael Dzierzawa, Peter Schwab

¹Institute of Nanotechnology, Karlsruhe Institute of Technology, 76344 Eggenstein-Leopoldshafen, Germany.

Physical Chemistry Chemical Physics : PCCP

|March 12, 2013

Summary

This summary is machine-generated.

We developed an exact time-dependent exchange-correlation potential for impurity models under voltage. This reveals an unexpected long-range potential, highlighting challenges for time-dependent density functional theory in transport calculations.

More Related Videos

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

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

Related Experiment Videos

Last Updated: May 13, 2026

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Published on: May 10, 2021

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

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

Area of Science:

Condensed Matter Physics
Quantum Chemistry
Materials Science

Background:

Time-dependent density functional theory (TDDFT) is a powerful tool for studying electronic systems out of equilibrium.
Transport calculations in nanoscale devices often rely on approximations for the exchange-correlation potential.
Understanding the behavior of the exchange-correlation potential under applied bias is crucial for accurate predictions.

Purpose of the Study:

To construct the exact time-dependent exchange-correlation potential for a model system with an applied transport voltage.
To investigate the spatial and temporal characteristics of this potential.
To assess the implications for the accuracy of TDDFT in non-equilibrium transport scenarios.

Main Methods:

Utilizing the density matrix renormalization group (DMRG) method.
Applying DMRG to an impurity model subjected to an external electric field (transport voltage).
Analyzing the resulting exchange-correlation potential.

Main Results:

The exact time-dependent exchange-correlation potential was constructed for the impurity model.
An infinitely long-ranged exchange-correlation potential was found, even for short-ranged interactions.
This long-range potential forms instantaneously upon application of the voltage.

Conclusions:

The study highlights fundamental challenges in performing accurate transport calculations using TDDFT.
Standard ground-state functionals may not capture essential information relevant to non-equilibrium transport.
The development and properties of non-equilibrium functionals are critical for advancing TDDFT in this field.