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

Electronic Structure of Atoms02:28

Electronic Structure of Atoms


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 numbers:  n, l, ml, and...
VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

Overview of VSEPR Theory
VSEPR Theory02:37

VSEPR Theory

Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
Electron Configurations02:46

Electron Configurations

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, 4s,...
Calculations of Electric Potential II01:27

Calculations of Electric Potential II

An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

You might also read

Related Articles

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

Sort by
Same author

Radial gausslets.

The Journal of chemical physics·2026
Same author

Approximate Normalizations for Approximate Density Functionals.

Physical review letters·2026
Same author

PrecISE-a biomarker-stratified adaptive trial of 5 interventions in severe asthma: Final protocol and the baseline cohort.

The Journal of allergy and clinical immunology·2026
Same author

Analyzing density-driven errors: Principles and pitfalls.

The Journal of chemical physics·2026
Same author

Asthma treatment response modified by fine particulate matter, nitrogen dioxide, and ozone among Black children: A reanalysis of the AsthmaNet Best African American Response to Asthma Drugs trial.

The Journal of allergy and clinical immunology·2025
Same author

Unusual Energy Spectra of Matrix Product States.

Physical review letters·2025
Same journal

Phase-transition-driven radiative-decay engineering for high-<i>Q</i> quasi-BIC states in graphene-VO<sub>2</sub> metasurfaces.

Physical chemistry chemical physics : PCCP·2026
Same journal

From frameworks to functionality: a review of MOF-derived materials in emerging supercapacitor technologies.

Physical chemistry chemical physics : PCCP·2026
Same journal

Zn doping effects on oxygen reduction kinetics of PrBa<sub>0.5</sub>Ca<sub>0.5</sub>Fe<sub>2</sub>O<sub>5+<i>δ</i></sub> double perovskite cathode for intermediate-temperature solid oxide fuel cells.

Physical chemistry chemical physics : PCCP·2026
Same journal

Mechanisms of the CO<sub>2</sub> and H<sub>2</sub>O co-adsorption behavior of functionalized porous carbons: perspectives of the molecular clustering effect.

Physical chemistry chemical physics : PCCP·2026
Same journal

A charge-redistribution threshold governing methane dehydrogenation revealed by cerium oxide and nitride clusters.

Physical chemistry chemical physics : PCCP·2026
Same journal

Engineering Fe<sub>2</sub>WO<sub>6</sub>-based heterostructures for high-performance supercapacitors: the role of V<sub>2</sub>O<sub>5</sub> and g-C<sub>3</sub>N<sub>4</sub> integration.

Physical chemistry chemical physics : PCCP·2026
See all related articles

Related Experiment Video

Updated: May 22, 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

Reference electronic structure calculations in one dimension.

Lucas O Wagner1, E M Stoudenmire, Kieron Burke

  • 1Department of Physics and Astronomy, University of California, Irvine, CA 92697, USA. lwagner@uci.edu.

Physical Chemistry Chemical Physics : PCCP
|May 19, 2012
PubMed
Summary
This summary is machine-generated.

Large strongly correlated systems are challenging for electronic structure methods. One-dimensional models using the density-matrix renormalization group method offer accurate insights into these complex systems.

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

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

Related Experiment Videos

Last Updated: May 22, 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

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

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

Area of Science:

  • Computational Chemistry
  • Condensed Matter Physics
  • Quantum Mechanics

Background:

  • Large strongly correlated systems pose significant challenges for standard electronic structure methods.
  • Traditional quantum chemistry approaches are computationally too demanding for these systems.
  • Density functional approximations often fail to accurately describe strong correlation effects.

Purpose of the Study:

  • To investigate the utility of one-dimensional (1D) models for studying strongly correlated systems.
  • To develop and validate density functional approximations for strongly correlated materials.
  • To provide benchmark data for evaluating computational methods.

Main Methods:

  • Extension of the density-matrix renormalization group (DMRG) method to handle long-range interactions on real-space grids.
  • Utilizing 1D systems as a theoretical laboratory to mimic 3D reality.
  • Generating reference data using exact and standard approximate methods.

Main Results:

  • Demonstrated that 1D systems effectively mimic key aspects of 3D strongly correlated reality.
  • Established the efficiency and accuracy of the extended DMRG method in 1D.
  • Provided valuable reference data for future method development and validation.

Conclusions:

  • One-dimensional models are suitable theoretical testbeds for strong correlation problems.
  • The density-matrix renormalization group method, extended for long-range interactions, is a powerful tool for strongly correlated systems.
  • The generated reference data will aid in the development of improved density functional approximations.