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Lecture

Ewald Summation: Electrostatic Coulomb Energy

In course

PHYS-403: Computer simulation of physical systems I

The two main topics covered by this course are classical molecular dynamics and the Monte Carlo method. ...

Description

This lecture covers the Ewald summation method for calculating the electrostatic Coulomb energy in periodic systems, addressing the challenges of long-range interactions and the decomposition of energy into Gaussian and screened charge contributions.

Instructor

Alfredo Pasquarello

Alfredo Pasquarello studied physics at the Scuola Normale Superiore of Pisa and at the University of Pisa, obtaining their respective degrees in 1986. He obtained a doctoral degree at the EPFL in 1991 with a thesis on Multiphoton Transitions in Solids . Then, he moved to Bell Laboratories at Murray Hill (New Jersey), where he carried out postdoctoral research on the magnetic properties of carbon fullerenes. In 1993, he joined the Institute for Numerical Research in the Physics of Materials (IRRMA), where his activity involved first-principles simulation methods. In 1998, he was awarded the EPFL Latsis Prize for his research work on disordered silica materials. Succeeding in grant programs of the Swiss National Science Foundation, he then set up his own research group at IRRMA. In July 2003, he is appointed Professor in Theoretical Condensed Matter Physics at EPFL. Currently, he leads the Chair of Atomic Scale Simulation.

Official source

Related concepts (23)

Electrostatics

Electrostatics is a branch of physics that studies slow-moving or stationary electric charges. Since classical times, it has been known that some materials, such as amber, attract lightweight particles after rubbing. The Greek word for amber, ἤλεκτρον (), was thus the source of the word 'electricity'. Electrostatic phenomena arise from the forces that electric charges exert on each other. Such forces are described by Coulomb's law.

Gaussian units

Gaussian units constitute a metric system of physical units. This system is the most common of the several electromagnetic unit systems based on cgs (centimetre–gram–second) units. It is also called the Gaussian unit system, Gaussian-cgs units, or often just cgs units. The term "cgs units" is ambiguous and therefore to be avoided if possible: there are several variants of cgs with conflicting definitions of electromagnetic quantities and units. SI units predominate in most fields, and continue to increase in popularity at the expense of Gaussian units.

Gaussian surface

A Gaussian surface is a closed surface in three-dimensional space through which the flux of a vector field is calculated; usually the gravitational field, electric field, or magnetic field. It is an arbitrary closed surface S = ∂V (the boundary of a 3-dimensional region V) used in conjunction with Gauss's law for the corresponding field (Gauss's law, Gauss's law for magnetism, or Gauss's law for gravity) by performing a surface integral, in order to calculate the total amount of the source quantity enclosed; e.

Coulomb's law

Coulomb's inverse-square law, or simply Coulomb's law, is an experimental law of physics that calculates the amount of force between two electrically charged particles at rest. This electric force is conventionally called electrostatic force or Coulomb force. Although the law was known earlier, it was first published in 1785 by French physicist Charles-Augustin de Coulomb, hence the name. Coulomb's law was essential to the development of the theory of electromagnetism and maybe even its starting point, as it allowed meaningful discussions of the amount of electric charge in a particle.

Statampere

The statampere (statA) is the derived electromagnetic unit of electric current in the CGS-ESU (electrostatic cgs) and Gaussian systems of units.:278 One statampere corresponds to 10/c_cgs ampere ≈ 3.33564e-10ampere in the SI system of units. The name statampere is a shortening of abstatampere, where the idea was that the prefix abstat should stand for absolute electrostatic and mean ‘belonging to the CGS-ESU (electrostatic cgs) absolute system of units’.

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