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

Estimation of the Physical Quantities01:05

Estimation of the Physical Quantities

6.7K
On many occasions, physicists, other scientists, and engineers need to make estimates of a particular quantity. These are sometimes referred to as guesstimates, order-of-magnitude approximations, back-of-the-envelope calculations, or Fermi calculations. The physicist Enrico Fermi was famous for his ability to estimate various kinds of data with surprising precision. Estimating does not mean guessing a number or a formula at random. Instead, estimation means using prior experience and sound...
6.7K
The Uncertainty Principle04:08

The Uncertainty Principle

25.6K
Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
25.6K
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation01:24

One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation

1.5K
This lesson introduces two critical methods in pharmacokinetics, the Wagner-Nelson and Loo-Riegelman methods, used for estimating the absorption rate constant (ka) for drugs administered via non-intravenous routes. The Wagner-Nelson method relates ka to the plasma concentration derived from the slope of a semilog percent unabsorbed time plot. However, it is limited to drugs with one-compartment kinetics and can be impacted by factors like gastrointestinal motility or enzymatic degradation.
On...
1.5K
Propagation of Uncertainty from Random Error00:59

Propagation of Uncertainty from Random Error

1.9K
An experiment often consists of more than a single step. In this case, measurements at each step give rise to uncertainty. Because the measurements occur in successive steps, the uncertainty in one step necessarily contributes to that in the subsequent step. As we perform statistical analysis on these types of experiments, we must learn to account for the propagation of uncertainty from one step to the next. The propagation of uncertainty depends on the type of arithmetic operation performed on...
1.9K
Propagation of Uncertainty from Systematic Error01:10

Propagation of Uncertainty from Systematic Error

1.4K
The atomic mass of an element varies due to the relative ratio of its isotopes. A sample's relative proportion of oxygen isotopes influences its average atomic mass. For instance, if we were to measure the atomic mass of oxygen from a sample, the mass would be a weighted average of the isotopic masses of oxygen in that sample. Since a single sample is not likely to perfectly reflect the true atomic mass of oxygen for all the molecules of oxygen on Earth, the mass we obtain from this...
1.4K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

47.1K
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...
47.1K

You might also read

Related Articles

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

Sort by
Same author

Revealing the Origins of Thermally Induced Anomaly in 18 nm Pitch Ruthenium Nanointerconnects on 300 mm Wafers.

ACS applied materials & interfaces·2026
Same author

Open gas-cell transmission electron microscopy at 0.5 Å information limit.

Ultramicroscopy·2026
Same author

Benchmarking water adsorption on metal surfaces with ab initio molecular dynamics.

The Journal of chemical physics·2024
Same author

GPAW: An open Python package for electronic structure calculations.

The Journal of chemical physics·2024
Same author

Enriching Surface-Accessible CO<sub>2</sub> in the Zero-Gap Anion-Exchange-Membrane-Based CO<sub>2</sub> Electrolyzer.

Angewandte Chemie (International ed. in English)·2022
Same author

Structure and energetics of liquid water-hydroxyl layers on Pt(111).

Physical chemistry chemical physics : PCCP·2022
Same journal

The influence of chirality on the macroscopic behavior of multiferroic smectic phases.

The Journal of chemical physics·2026
Same journal

Polaron transformed canonically consistent quantum master equation.

The Journal of chemical physics·2026
Same journal

The x-ray absorption spectrum of the propargyl radical C3H3●.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. I. Conformer- and isomer-resolved infrared spectra.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. II. Isomer-resolved unimolecular dynamics.

The Journal of chemical physics·2026
Same journal

Quantum state-to-state dynamics studies of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction based on a new HCO(12A″) potential energy surface.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: May 1, 2026

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination
11:24

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination

Published on: May 13, 2017

10.5K

mBEEF: an accurate semi-local Bayesian error estimation density functional.

Jess Wellendorff1, Keld T Lundgaard1, Karsten W Jacobsen2

  • 1SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA.

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

We developed a new meta-generalized gradient approximation (MGGA) functional for materials science. This functional improves accuracy for solid properties and maintains performance for surface and catalytic reactions, enhancing density functional theory (DFT) reliability.

More Related Videos

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

9.2K
Liquid-cell Transmission Electron Microscopy for Tracking Self-assembly of Nanoparticles
08:39

Liquid-cell Transmission Electron Microscopy for Tracking Self-assembly of Nanoparticles

Published on: October 16, 2017

10.9K

Related Experiment Videos

Last Updated: May 1, 2026

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination
11:24

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination

Published on: May 13, 2017

10.5K
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

9.2K
Liquid-cell Transmission Electron Microscopy for Tracking Self-assembly of Nanoparticles
08:39

Liquid-cell Transmission Electron Microscopy for Tracking Self-assembly of Nanoparticles

Published on: October 16, 2017

10.9K

Area of Science:

  • Computational Materials Science
  • Quantum Chemistry
  • Condensed Matter Physics

Background:

  • Density Functional Theory (DFT) is crucial for predicting material properties.
  • Existing exchange-correlation functionals have limitations in accuracy and transferability across diverse chemical systems.
  • The Bayesian error estimation functional (BEEF) framework offers a systematic approach to developing robust DFT functionals.

Purpose of the Study:

  • To develop a general-purpose meta-generalized gradient approximation (MGGA) exchange-correlation functional.
  • To enhance the accuracy and transferability of DFT predictions for materials physics and chemistry.
  • To improve upon the performance of existing functionals like BEEF-vdW for solid-state properties.

Main Methods:

  • Generation of a novel MGGA functional within the Bayesian error estimation functional (BEEF) framework.
  • Systematic evaluation of the functional's performance across a range of properties, including cohesive energies, lattice constants, adsorption energies, and reaction energies.
  • Utilizing an ensemble of functionals for error estimation to analyze simulation reliability.

Main Results:

  • The new MGGA functional demonstrates improved accuracy for solid cohesive energies and lattice constants compared to BEEF-vdW.
  • The functional retains high performance for adsorption and reaction energies, crucial for surface science and catalysis.
  • The Bayesian ensemble approach provides a systematic method for assessing the reliability of DFT simulations.

Conclusions:

  • The developed MGGA functional offers a significant advancement for DFT calculations in materials science.
  • Its balanced performance makes it particularly suitable for studies in surface science and catalysis.
  • The integrated error estimation provides valuable insights into the predictive power of DFT simulations.