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

Plane Electromagnetic Waves I01:30

Plane Electromagnetic Waves I

4.0K
The existence of combined electric and magnetic fields that propagate through space as electromagnetic (EM) waves is the most significant prediction of Maxwell's equations. As Maxwell's equations hold in free space, the predicted electromagnetic waves do not require a medium for their propagation. An EM wave comprises an electric field, defined as the force per charge on a stationary charge, and a magnetic field, which is the force per charge on a moving charge.
The EM field is assumed to be a...
4.0K
Transformation of Plane Stress01:18

Transformation of Plane Stress

912
Studying stress transformation is essential in understanding how stress components within a material, like a cube under plane stress, change with rotation. This change is analyzed by considering a prismatic element within the cube. As the element rotates, the stress components acting on it—both normal and shearing stresses—change in magnitude and orientation. This change is quantified using trigonometric functions of the rotation angle, relating the forces acting on the rotated element's...
912
Plane Potential Flows01:23

Plane Potential Flows

1.2K
Plane potential flows simplify fluid motion by assuming the fluid to be irrotational and incompressible. These characteristics allow these flows to be described by a velocity potential function, ϕ, representing the flow speed in a given direction, and a stream function, ψ, that visualizes the flow path, both governed by Laplace's equation. These parameters help in estimating flow patterns, velocity distributions, and pressure fields around various hydraulic structures.
Uniform...
1.2K
Plane Electromagnetic Waves II01:29

Plane Electromagnetic Waves II

3.1K
Consider a plane wavefront traveling in position x-direction with a constant speed. This wavefront can be utilized to obtain the relationship between electric and magnetic fields with the help of Faraday's law.
3.1K
Wedges01:24

Wedges

2.2K
A wedge is a simple machine that serves various purposes, such as adjusting the elevation of structural or mechanical parts, providing stability for heavy objects, and splitting a body into two parts. This versatile tool can amplify an applied force, making it easier to manipulate large or heavy objects.
Consider using a wedge to lift a heavy slab. Here, the wedge functions by converting the applied force into a much larger force directed almost perpendicular to the initial force. This...
2.2K
Concept of Pressure at a Point01:15

Concept of Pressure at a Point

1.0K
The concept of pressure at a point in a fluid establishes that pressure within a fluid is uniform in all directions at a specific location. This uniformity occurs because fluid molecules exert force evenly across any point due to their random motion and continuous collisions within the fluid. Pressure at a point is determined by the surrounding fluid molecules and is influenced by factors like depth and density, rather than by shape or orientation.
In a fluid at rest, pressure acts equally in...
1.0K

You might also read

Related Articles

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

Sort by
Same author

Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets.

The Journal of chemical physics·2020
Same author

Random-phase-approximation-based correlation energy functionals: benchmark results for atoms.

The Journal of chemical physics·2007
Same author

Time-dependent density functional calculation of e-H scattering.

Physical review letters·2007
Same author

Kohn-Sham perturbation theory: simple solution to variational instability of second order correlation energy functional.

The Journal of chemical physics·2006
Same author

Second-order Kohn-Sham perturbation theory: correlation potential for atoms in a cavity.

The Journal of chemical physics·2005

Related Experiment Video

Updated: Apr 29, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.1K

Exact exchange plane-wave-pseudopotential calculations for slabs.

Eberhard Engel1

  • 1Center for Scientific Computing, J. W. Goethe-Universität Frankfurt, Max-von-Laue-Str. 1, D-60438 Frankfurt/Main, Germany.

The Journal of Chemical Physics
|May 17, 2014
PubMed
Summary
This summary is machine-generated.

Density functional theory calculations with exact exchange are feasible for graphene and silicon slabs. This method allows for accurate work function determination by analyzing the surface potential behavior.

More Related Videos

Visually Based Characterization of the Incipient Particle Motion in Regular Substrates: From Laminar to Turbulent Conditions
11:51

Visually Based Characterization of the Incipient Particle Motion in Regular Substrates: From Laminar to Turbulent Conditions

Published on: February 22, 2018

8.2K
Precision Measurements and Parametric Models of Vertebral Endplates
10:35

Precision Measurements and Parametric Models of Vertebral Endplates

Published on: September 17, 2019

5.9K

Related Experiment Videos

Last Updated: Apr 29, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.1K
Visually Based Characterization of the Incipient Particle Motion in Regular Substrates: From Laminar to Turbulent Conditions
11:51

Visually Based Characterization of the Incipient Particle Motion in Regular Substrates: From Laminar to Turbulent Conditions

Published on: February 22, 2018

8.2K
Precision Measurements and Parametric Models of Vertebral Endplates
10:35

Precision Measurements and Parametric Models of Vertebral Endplates

Published on: September 17, 2019

5.9K

Area of Science:

  • Computational materials science
  • Quantum chemistry
  • Surface science

Background:

  • Density functional theory (DFT) is a powerful quantum mechanical modeling method.
  • Accurate calculation of surface properties requires precise treatment of electron exchange interactions.
  • Previous methods often struggled with computational cost and accuracy for extended systems.

Purpose of the Study:

  • To investigate the feasibility and implications of applying exact exchange in DFT for surface calculations.
  • To determine the necessary vacuum width for accurate slab decoupling in supercell calculations.
  • To analyze the behavior of the exchange potential near surfaces and its relation to the work function.

Main Methods:

  • Plane-wave pseudopotential (PWPP) approach with exact exchange.
  • Supercell geometry with periodic repetition for simulating free-standing and supported slabs.
  • Analytical analysis of periodically repeated jellium slabs.

Main Results:

  • PWPP calculations incorporating exact exchange for slab supercells are computationally viable.
  • The required vacuum width for slab decoupling is only moderately larger than with local-density approximation.
  • The exchange potential exhibits a characteristic -e^2/z behavior in extended regions outside the slab and in the vacuum, enabling absolute potential normalization.

Conclusions:

  • Exact exchange in DFT is a feasible and valuable tool for accurate surface property calculations.
  • The identified -e^2/z behavior of the exchange potential provides a robust method for work function determination.
  • This approach enhances the predictive power of DFT for materials at surfaces and interfaces.