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The method gained popularity for plasma simulation in the late 1950s and early 1960s by Buneman, Dawson, Hockney, Birdsall, Morse and others. In plasma physics applications, the method amounts to following the trajectories of charged particles in self-consistent electromagnetic (or electrostatic) fields computed on a fixed mesh.
The method of image charges (also known as the method of images and method of mirror charges) is a basic problem-solving tool in electrostatics.The name originates from the replacement of certain elements in the original layout with fictitious charges, which replicates the boundary conditions of the problem (see Dirichlet boundary conditions or Neumann boundary conditions).
QM/MM. The hybrid QM/MM (quantum mechanics / molecular mechanics) approach is a molecular simulation method that combines the strengths of ab initio QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes in solution and in proteins. The QM/MM approach was introduced in the 1976 paper of Warshel ...
A shaped charge is an explosive charge shaped to focus the effect of the explosive's energy. Different types of shaped charges are used for various purposes such as cutting and forming metal, initiating nuclear weapons, penetrating armor, or perforating wells in the oil and gas industry. A typical modern shaped charge, with a metal liner on the ...
In the context of chemistry, molecular physics, physical chemistry, and molecular modelling, a force field is a computational model that is used to describe the forces between atoms (or collections of atoms) within molecules or between molecules as well as in crystals. Force fields are a variety of interatomic potentials.
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 the electrostatic energies of ionic crystals, and is now commonly used for calculating long-range interactions in computational chemistry.
Method of fundamental solutions. In scientific computation and simulation, the method of fundamental solutions ( MFS) is a technique for solving partial differential equations based on using the fundamental solution as a basis function. The MFS was developed to overcome the major drawbacks in the boundary element method (BEM) which also uses ...
Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to large biological systems or material assemblies with many thousands to millions of atoms. All-atomistic molecular mechanics methods have the following properties: Each atom is simulated as one particle. Each particle is assigned a radius ...