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

Electron Configurations02:46

Electron Configurations

16.6K
Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
16.6K
Van der Waals Equation01:10

Van der Waals Equation

4.0K
The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
4.0K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.3K

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
21.3K
Electron Configuration of Multielectron Atoms03:26

Electron Configuration of Multielectron Atoms

40.2K
The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
40.2K
Electron Orbital Model01:18

Electron Orbital Model

67.7K
Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
67.7K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.3K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
19.3K

You might also read

Related Articles

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

Sort by
Same author

Charged Defects in UO<sub>2</sub> Bulk and Surface: A First-Principles Study.

ACS applied materials & interfaces·2026
Same author

Isolation of an Americium Complex Containing a Radical Ligand.

Journal of the American Chemical Society·2026
Same author

Augmenting Large Language Models for Automated Discovery of F-Element Extractants.

Journal of the American Chemical Society·2026
Same author

Probing <i>f</i>-Block Covalency at the Limits of Hard-Metal/Soft-Ligand Interactions through Chalcogenoether Complexes.

Journal of the American Chemical Society·2025
Same author

Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis.

Journal of chemical information and modeling·2025
Same author

Data-Driven Kinetic Reaction Networks for Separation Chemistry.

Journal of chemical theory and computation·2025
Same journal

Complementing Onsager's Conductivity Theory by Grotthuss Mechanism Mitigation via Ion-Induced Depletion of Hydrogen-Bond-Donating Water.

Journal of chemical theory and computation·2026
Same journal

Microscopic Stress in Biomembranes: A Perspective on Key Concepts, Methods, and Applications.

Journal of chemical theory and computation·2026
Same journal

Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame.

Journal of chemical theory and computation·2026
Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026
Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Jun 21, 2025

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
11:10

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

11.9K

Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th-O Case Study.

Chang Liu1, Néstor F Aguirre1, Marc J Cawkwell1

  • 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

Journal of Chemical Theory and Computation
|July 11, 2024
PubMed
Summary
This summary is machine-generated.

Parametrizing density functional tight binding (DFTB) models for f-elements is computationally expensive. This study introduces efficient methods, including group-by-orbital corrections and accelerated optimization, to reduce parameters and computational cost for f-element DFTB models.

More Related Videos

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

5.7K
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

8.2K

Related Experiment Videos

Last Updated: Jun 21, 2025

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
11:10

Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model

Published on: May 23, 2018

11.9K
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

5.7K
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

8.2K

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Parametrizing density functional tight binding (DFTB) models for f-element species is challenging due to a large number of adjustable parameters.
  • The computational cost for parameter optimization grows quadratically with the number of orbitals, making it expensive for f-elements compared to main group elements.
  • Accurate DFTB Hamiltonians for f-elements are crucial for understanding their role in bonding interactions.

Purpose of the Study:

  • To develop efficient approaches for mitigating the large parameter space challenge in DFTB parametrization for f-elements.
  • To reduce the number of parameters and computational cost while maintaining accuracy for f-element DFTB models.
  • To parametrize the DFTB Hamiltonian for the Th-O system and apply it to study ThO2 nanoparticles.

Main Methods:

  • Developed novel group-by-orbital correction functions for two-center bond integrals to reduce parameters linearly with the number of elements.
  • Accelerated parameter optimization using the mini-batch Broyden–Fletcher–Goldfarb–Shanno (BFGS) method for larger training sets.
  • Employed a stochastic optimizer to overcome local minima in the objective function.

Main Results:

  • Reduced the number of parameters by over 40% for f-elements while maintaining accuracy.
  • Successfully parametrized the DFTB Hamiltonian for the Th-O system using a large training set (6322 structures).
  • The optimized parameter set (LANL-ThO) showed good agreement with DFT-calculated properties for clusters and bulk ThO2.

Conclusions:

  • The proposed efficient approaches significantly reduce computational costs and parameter numbers for DFTB parametrization of f-elements.
  • This method demonstrates potential for challenging DFTB parametrization tasks involving elements with high angular momentum.
  • The LANL-ThO parameter set provides a reliable tool for studying ThO2 nanoparticles and related systems.