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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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. Schrödinger...
Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
The Bohr Model02:18

The Bohr Model

Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as the nucleus...
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
Coulomb's Law and The Principle of Superposition01:15

Coulomb's Law and The Principle of Superposition

Coulomb's Law describes the force experienced by two point charges under each other's presence. But what if there are more than two charges? For example, if there is a third charge, does it experience a force that is a simple combination of the individual forces due to the first two charges? Can it be described mathematically?
The Principle of Superposition answers the question. Yes, Coulomb's Law applies to each pair of charges, and the net force on each charge is the vector sum of the...
Atomic Nuclei: Nuclear Magnetic Moment00:59

Atomic Nuclei: Nuclear Magnetic Moment

All atomic nuclei are positively charged. When they have a nonzero spin, they behave like rotating charges. As a consequence of their charge and spin, these nuclei generate a magnetic field (B). This, in turn, gives rise to a magnetic moment (μ), which is randomly oriented in the absence of an external magnetic field. When an external magnetic field (B0) is applied, the magnetic moment vectors can align with the field or against it in 2 + 1 orientations. A hydrogen nucleus, which is just a...

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Related Experiment Video

Updated: Jul 6, 2026

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

Electron-nucleus cusp correction and forces in quantum Monte Carlo.

Manolo C Per1, Salvy P Russo, Ian K Snook

  • 1Department of Applied Physics, School of Applied Sciences, RMIT University, Melbourne, Australia. manolo.per@rmit.edu.au

The Journal of Chemical Physics
|March 26, 2008
PubMed
Summary

A new method ensures the electron-nucleus cusp condition in quantum Monte Carlo simulations. This improves variational energy calculations for atoms and molecules, impacting force variance analysis.

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Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

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Last Updated: Jul 6, 2026

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

Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Atomic and Molecular Physics

Background:

  • Slater-Jastrow wavefunctions are widely used in quantum Monte Carlo (QMC) simulations.
  • Satisfying the electron-nucleus cusp condition is crucial for accurate QMC calculations.
  • Existing methods may not consistently fulfill this condition.

Purpose of the Study:

  • To present a simple method for enforcing the electron-nucleus cusp condition in Slater-Jastrow wavefunctions.
  • To assess the impact of this method on variational energy calculations.
  • To explore the relationship between cusps, force variance, and force sensitivity.

Main Methods:

  • Developed a straightforward technique to impose the electron-nucleus cusp condition.
  • Applied the method in variational energy calculations for the neon atom and various molecules.
  • Utilized both Gaussian and Slater basis sets for calculations.
  • Analyzed the variance of forces and their sensitivity to cusp quality.

Main Results:

  • The presented method successfully ensures the electron-nucleus cusp condition.
  • Variational energy calculations showed improved accuracy for neon and selected molecules.
  • A clear relationship was found between electron-nucleus cusps and the variance of forces.
  • Forces demonstrated sensitivity to the quality of the cusps.

Conclusions:

  • The proposed method offers a simple yet effective way to satisfy the electron-nucleus cusp condition in QMC.
  • Accurate cusp satisfaction leads to more reliable variational energy calculations.
  • Understanding cusp-force relationships is important for refining QMC force calculations.