WComputational physics is the study and implementation of numerical analysis to solve problems in physics for which a quantitative theory already exists. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science.
WThe binary collision approximation (BCA) signifies a method used in ion irradiation physics to enable efficient computer simulation of the penetration depth and defect production by energetic ions in solids. In the method, the ion is approximated to travel through a material by experiencing a sequence of independent binary collisions with sample atoms (nuclei). Between the collisions, the ion is assumed to travel in a straight path, experiencing electronic stopping power, but losing no energy in collisions with nuclei.
WBond order potential is a class of empirical (analytical) interatomic potentials which is used in molecular dynamics and molecular statics simulations. Examples include the Tersoff potential, the EDIP potential, the Brenner potential, the Finnis-Sinclair potentials, ReaxFF, and the second-moment tight-binding potentials. They have the advantage over conventional molecular mechanics force fields in that they can, with the same parameters, describe several different bonding states of an atom, and thus to some extent may be able to describe chemical reactions correctly. The potentials were developed partly independently of each other, but share the common idea that the strength of a chemical bond depends on the bonding environment, including the number of bonds and possibly also angles and bond lengths. It is based on the Linus Pauling bond order concept and can be written in the form
WThe Collaborative Computational Projects (CCP) group was responsible for the development of CCPForge, which is a software development tool produced through collaborations by the CCP community. CCPs allow experts in computational research to come together and develop scientific software which can be applied to numerous research fields. It is used as a tool in many research and development areas, and hosts a variety of projects. Every CCP project is the result of years of valuable work by computational researchers.
WCollaborative Computational Project Q (CCPQ) was developed in order to provide software which uses theoretical techniques to catalogue collisions between electrons, positrons or photons and atomic/molecular targets. The 'Q' stands for quantum dynamics. This project is accessible via the CCPForge website, which contains numerous other projects such as CCP2 and CCP4. The scope has increased to include atoms and molecules in strong laser fields, low-energy interactions of antihydrogen with small atoms and molecules, cold atoms, Bose–Einstein condensates and optical lattices. CCPQ gives essential information on the reactivity of various molecules, and contains two community codes R-matrix suite and MCTDH wavepacket dynamics.
WCompHEP is a software package for automatic computations in high energy physics from Lagrangians to collision events or particle decays.
WIn physics, the dynamo theory proposes a mechanism by which a celestial body such as Earth or a star generates a magnetic field. The dynamo theory describes the process through which a rotating, convecting, and electrically conducting fluid can maintain a magnetic field over astronomical time scales. A dynamo is thought to be the source of the Earth's magnetic field and the magnetic fields of Mercury and the Jovian planets.
WElmer is computational tool for multi-physics problems. It has been developed by CSC in collaboration with Finnish universities, research laboratories and industry. Elmer FEM solver is free and open-source software, subject to the requirements of the GNU General Public License (GPL), version 2 or any later.
WThe extended discrete element method (XDEM) is a numerical technique that extends the dynamics of granular material or particles as described through the classical discrete element method (DEM) by additional properties such as the thermodynamic state, stress/strain or electro-magnetic field for each particle. Contrary to a continuum mechanics concept, the XDEM aims at resolving the particulate phase with its various processes attached to the particles. While the discrete element method predicts position and orientation in space and time for each particle, the extended discrete element method additionally estimates properties such as internal temperature and/or species distribution or mechanical impact with structures.
WFHI-aims is a shared-source software package for computational molecular and materials science written in Fortran. It uses density functional theory and many-body perturbation theory to simulate chemical and physical properties of atoms, molecules, nanostructures, soldis, and surfaces. Originally developed at the Fritz Haber Institute in Berlin the ongoing development of the FHI-aims source code is now driven by a world-wide community of collaborating research institutions.
WForward kinematics refers to the use of the kinematic equations of a robot to compute the position of the end-effector from specified values for the joint parameters.
WFreeFem++ is a programming language and a software focused on solving partial differential equations using the finite element method. FreeFem++ is written in C++ and developed and maintained by Université Pierre et Marie Curie and Laboratoire Jacques-Louis Lions. It runs on Linux, Solaris, macOS and MS Windows systems. FreeFem++ is free software (LGPL).
WInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties. Examples of quantitative properties and qualitative phenomena that are explored with interatomic potentials include lattice parameters, surface energies, interfacial energies, adsorption, cohesion, thermal expansion, and elastic and plastic material behavior, as well as chemical reactions.
WIn computer animation and robotics, inverse kinematics is the mathematical process of calculating the variable joint parameters needed to place the end of a kinematic chain, such as a robot manipulator or animation character's skeleton, in a given position and orientation relative to the start of the chain. Given joint parameters, the position and orientation of the chain's end, e.g. the hand of the character or robot, can typically be calculated directly using multiple applications of trigonometric formulas, a process known as forward kinematics. However, the reverse operation is, in general, much more challenging.
WIn mechanical engineering, a kinematic chain is an assembly of rigid bodies connected by joints to provide constrained motion that is the mathematical model for a mechanical system. As in the familiar use of the word chain, the rigid bodies, or links, are constrained by their connections to other links. An example is the simple open chain formed by links connected in series, like the usual chain, which is the kinematic model for a typical robot manipulator.
WIn analytic geometry, the intersection of a line and a plane in three-dimensional space can be the empty set, a point, or a line. It is the entire line if that line is embedded in the plane, and is the empty set if the line is parallel to the plane but outside it. Otherwise, the line cuts through the plane at a single point.
WLubachevsky-Stillinger (compression) algorithm is a numerical procedure suggested by F. H. Stillinger and B.D. Lubachevsky that simulates or imitates a physical process of compressing an assembly of hard particles. As the LSA may need thousands of arithmetic operations even for a few particles, it is usually carried out on a computer.
WPhase stretch transform (PST) is a computational approach to signal and image processing. One of its utilities is for feature detection and classification. PST is related to time stretch dispersive Fourier transform. It transforms the image by emulating propagation through a diffractive medium with engineered 3D dispersive property. The operation relies on symmetry of the dispersion profile and can be understood in terms of dispersive eigenfunctions or stretch modes. PST performs similar functionality as phase-contrast microscopy, but on digital images. PST can be applied to digital images and temporal data.
WPlasma modeling refers to solving equations of motion that describe the state of a plasma. It is generally coupled with Maxwell's equations for electromagnetic fields or Poisson's equation for electrostatic fields. There are several main types of plasma models: single particle, kinetic, fluid, hybrid kinetic/fluid, gyrokinetic and as system of many particles.
WIn physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications include atomic physics and neutron scattering. The pseudopotential approximation was first introduced by Hans Hellmann in 1934.
WQuantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials. ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization.
WIn mathematics, a self-avoiding walk (SAW) is a sequence of moves on a lattice that does not visit the same point more than once. This is a special case of the graph theoretical notion of a path. A self-avoiding polygon (SAP) is a closed self-avoiding walk on a lattice. Very little is known rigorously about the self-avoiding walk from a mathematical perspective, although physicists have provided numerous conjectures that are believed to be true and are strongly supported by numerical simulations.
WIn physics and astronomy, an N-body simulation is a simulation of a dynamical system of particles, usually under the influence of physical forces, such as gravity. N-body simulations are widely used tools in astrophysics, from investigating the dynamics of few-body systems like the Earth-Moon-Sun system to understanding the evolution of the large-scale structure of the universe. In physical cosmology, N-body simulations are used to study processes of non-linear structure formation such as galaxy filaments and galaxy halos from the influence of dark matter. Direct N-body simulations are used to study the dynamical evolution of star clusters.
WThe Sznajd model or United we stand, divided we fall (USDF) model is an econophysics model suggested in 2000 introduced to gain fundamental understanding about opinion dynamics using methods from statistical physics. The Sznajd model implements a phenomenon called social validation and thus extends the Ising spin model. In simple words, the model states:Social validation: If two people share the same opinion, their neighbors will start to agree with them. Discord destroys: If a block of adjacent persons disagree, their neighbors start to argue with them.
WUmbrella sampling is a technique in computational physics and chemistry, used to improve sampling of a system where ergodicity is hindered by the form of the system's energy landscape. It was first suggested by Torrie and Valleau in 1977. It is a particular physical application of the more general importance sampling in statistics.
WIn computational science, wildfire modeling is concerned with numerical simulation of wildland fires in order to understand and predict fire behavior. Wildfire modeling can ultimately aid wildland fire suppression, namely increase safety of firefighters and the public, reduce risk, and minimize damage. Wildfire modeling can also aid in protecting ecosystems, watersheds, and air quality.