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Wolf Summation
The Wolf summation is a method for computing the electrostatic interactions of systems (e.g. crystals). This method is generally more computationally efficient than the Ewald summation Ewald summation, named after Paul Peter Ewald, is a method for computing long-range interactions (e.g. electrostatic interactions) in periodic systems. It was first developed as the method for calculating electrostatic energies of ionic crystals, an .... It was proposed by Dieter Wolf. References See also Wolf methodoSklogWiki Potential theory Computational physics {{atomic-physics-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electrostatic
Electrostatics is a branch of physics that studies electric charges at rest (static electricity). Since classical times, it has been known that some materials, such as amber, attract lightweight particles after rubbing. The Greek word for amber, (), 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. Even though electrostatically induced forces seem to be rather weak, some electrostatic forces are relatively large. The force between an electron and a proton, which together make up a hydrogen atom, is about 36 orders of magnitude stronger than the gravitational force acting between them. There are many examples of electrostatic phenomena, from those as simple as the attraction of plastic wrap to one's hand after it is removed from a package, to the apparently spontaneous explosion of grain silos, the damage of electronic components during manufacturi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Crystal
A crystal or crystalline solid is a solid material whose constituents (such as atoms, molecules, or ions) are arranged in a highly ordered microscopic structure, forming a crystal lattice that extends in all directions. In addition, macroscopic single crystals are usually identifiable by their geometrical shape, consisting of flat faces with specific, characteristic orientations. The scientific study of crystals and crystal formation is known as crystallography. The process of crystal formation via mechanisms of crystal growth is called crystallization or solidification. The word ''crystal'' derives from the Ancient Greek word (), meaning both "ice" and "rock crystal", from (), "icy cold, frost". Examples of large crystals include snowflakes, diamonds, and table salt. Most inorganic solids are not crystals but polycrystals, i.e. many microscopic crystals fused together into a single solid. Polycrystals include most metals, rocks, ceramics, and ice. A third category of ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ewald Summation
Ewald summation, named after Paul Peter Ewald, is a method for computing long-range interactions (e.g. electrostatic interactions) in periodic systems. It was first developed as the method for calculating electrostatic energies of ionic crystals, and is now commonly used for calculating long-range interactions in computational chemistry. Ewald summation is a special case of the Poisson summation formula, replacing the summation of interaction energies in real space with an equivalent summation in Fourier space. In this method, the long-range interaction is divided into two parts: a short-range contribution, and a long-range contribution which does not have a singularity. The short-range contribution is calculated in real space, whereas the long-range contribution is calculated using a Fourier transform. The advantage of this method is the rapid convergence of the energy compared with that of a direct summation. This means that the method has high accuracy and reasonable speed when co ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Potential Theory
In mathematics and mathematical physics, potential theory is the study of harmonic functions. The term "potential theory" was coined in 19th-century physics when it was realized that two fundamental forces of nature known at the time, namely gravity and the electrostatic force, could be modeled using functions called the gravitational potential and electrostatic potential, both of which satisfy Poisson's equation—or in the vacuum, Laplace's equation. There is considerable overlap between potential theory and the theory of Poisson's equation to the extent that it is impossible to draw a distinction between these two fields. The difference is more one of emphasis than subject matter and rests on the following distinction: potential theory focuses on the properties of the functions as opposed to the properties of the equation. For example, a result about the singularities of harmonic functions would be said to belong to potential theory whilst a result on how the solution depends ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
