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

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

532
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,...
532
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

56.6K
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
56.6K
Space-Time Curvature and the General Theory of Relativity01:17

Space-Time Curvature and the General Theory of Relativity

3.5K
In 1905, Albert Einstein published his special theory of relativity. According to this theory, no matter in the universe can attain a speed greater than the speed of light in a vacuum, which thus serves as the speed limit of the universe.
This has been verified in many experiments. However, space and time are no longer absolute. Two observers moving relative to one another do not agree on the length of objects or the passage of time. The mechanics of objects based on Newton's laws of...
3.5K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

53.8K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
53.8K
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

36.7K
Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
36.7K
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

1.7K
When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
1.7K

You might also read

Related Articles

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

Sort by
Same author

Scalable Quantum-Classical Hybrid Algorithm for Excited States Based on Divide-and-Conquer Unitary Coupled-Cluster Linear-Response Theory Using Dynamical Polarizability.

The journal of physical chemistry. A·2026
Same author

Geometry Optimization for Nonlocal Excited State Using the Divide-and-Conquer Method.

Journal of chemical theory and computation·2026
Same author

Development of a Fluctuation-Assisted Molecular Dynamics Method for the Efficient Exploration of Chemical Reactions.

The journal of physical chemistry letters·2026
Same author

Insights into proton transfer dynamics in histidine tautomers of amyloid-β (1-40).

Communications chemistry·2025
Same author

Efficient optimization of low-rank antisymmetric product of geminals wavefunction using the direct Givens rotation method.

The Journal of chemical physics·2025
Same author

Investigation of Li-Ion Hopping in Ionic-Liquid-Incorporated Methyl Cellulose/Carboxymethyl Cellulose Solid Polymer Electrolyte: A Molecular Simulation Insight.

The journal of physical chemistry. B·2025

Related Experiment Video

Updated: Oct 27, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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

5.8K

Picture-change correction in relativistic density functional theory.

Yasuhiro Ikabata1, Hiromi Nakai2

  • 1Waseda Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan. nakai@waseda.jp.

Physical Chemistry Chemical Physics : PCCP
|July 19, 2021
PubMed
Summary

This study introduces picture-change corrections (PCC) for relativistic density functional theory (RDFT) calculations performed in the Schrödinger picture. Applying PCC ensures theoretical consistency and numerical accuracy in relativistic quantum chemistry, crucial for electron density.

More Related Videos

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

8.6K
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

8.4K

Related Experiment Videos

Last Updated: Oct 27, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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

5.8K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

8.6K
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

8.4K

Area of Science:

  • Quantum Chemistry
  • Relativistic Quantum Mechanics
  • Density Functional Theory

Background:

  • Relativistic quantum chemical calculations utilize either the Dirac or Schrödinger picture.
  • The picture-change effect (PCE) arises from transformations between these pictures and can be significant.
  • Electron density is a key variable in relativistic density functional theory (RDFT).

Purpose of the Study:

  • To explain the theories and numerical studies of picture-change effect (PCE) and picture-change correction (PCC) in RDFT.
  • To highlight the importance of PCC for theoretical consistency and numerical accuracy in RDFT.
  • To present the development of RDFT in the Schrödinger picture and relativistic exchange-correlation functionals.

Main Methods:

  • Relativistic quantum chemical calculations.
  • Theoretical analysis of picture-change effect (PCE) and picture-change correction (PCC).
  • Development of RDFT in the Schrödinger picture and relativistic exchange-correlation functionals.

Main Results:

  • PCE is not a minor effect and impacts expectation values, including electron density.
  • PCC is essential for numerical agreement and theoretical soundness in RDFT.
  • Developed relativistic exchange-correlation functionals based on picture-change-corrected variables.

Conclusions:

  • Picture-change corrections are crucial for accurate and theoretically consistent RDFT.
  • The developed methods and functionals enable more reliable relativistic electronic structure calculations.
  • This work advances the application of RDFT in the Schrödinger picture.