Symplectic integratorIn mathematics, a symplectic integrator (SI) is a numerical integration scheme for Hamiltonian systems. Symplectic integrators form the subclass of geometric integrators which, by definition, are canonical transformations. They are widely used in nonlinear dynamics, molecular dynamics, discrete element methods, accelerator physics, plasma physics, quantum physics, and celestial mechanics. Symplectic integrators are designed for the numerical solution of Hamilton's equations, which read where denotes the position coordinates, the momentum coordinates, and is the Hamiltonian.
DimensionIn physics and mathematics, the dimension of a mathematical space (or object) is informally defined as the minimum number of coordinates needed to specify any point within it. Thus, a line has a dimension of one (1D) because only one coordinate is needed to specify a point on it - for example, the point at 5 on a number line. A surface, such as the boundary of a cylinder or sphere, has a dimension of two (2D) because two coordinates are needed to specify a point on it - for example, both a latitude and longitude are required to locate a point on the surface of a sphere.
Three-dimensional spaceIn geometry, a three-dimensional space (3D space, 3-space or, rarely, tri-dimensional space) is a mathematical space in which three values (coordinates) are required to determine the position of a point. Most commonly, it is the three-dimensional Euclidean space, the Euclidean n-space of dimension n=3 that models physical space. More general three-dimensional spaces are called 3-manifolds. Technically, a tuple of n numbers can be understood as the Cartesian coordinates of a location in a n-dimensional Euclidean space.
Four-dimensional spaceFour-dimensional space (4D) is the mathematical extension of the concept of three-dimensional space (3D). Three-dimensional space is the simplest possible abstraction of the observation that one needs only three numbers, called dimensions, to describe the sizes or locations of objects in the everyday world. For example, the volume of a rectangular box is found by measuring and multiplying its length, width, and height (often labeled x, y, and z).
Numerical integrationIn analysis, numerical integration comprises a broad family of algorithms for calculating the numerical value of a definite integral, and by extension, the term is also sometimes used to describe the numerical solution of differential equations. This article focuses on calculation of definite integrals. The term numerical quadrature (often abbreviated to quadrature) is more or less a synonym for numerical integration, especially as applied to one-dimensional integrals.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Surface (topology)In the part of mathematics referred to as topology, a surface is a two-dimensional manifold. Some surfaces arise as the boundaries of three-dimensional solid figures; for example, the sphere is the boundary of the solid ball. Other surfaces arise as graphs of functions of two variables; see the figure at right. However, surfaces can also be defined abstractly, without reference to any ambient space. For example, the Klein bottle is a surface that cannot be embedded in three-dimensional Euclidean space.
Verlet integrationVerlet integration (vɛʁˈlɛ) is a numerical method used to integrate Newton's equations of motion. It is frequently used to calculate trajectories of particles in molecular dynamics simulations and computer graphics. The algorithm was first used in 1791 by Jean Baptiste Delambre and has been rediscovered many times since then, most recently by Loup Verlet in the 1960s for use in molecular dynamics. It was also used by P. H. Cowell and A. C. C.
Genetic algorithmIn computer science and operations research, a genetic algorithm (GA) is a metaheuristic inspired by the process of natural selection that belongs to the larger class of evolutionary algorithms (EA). Genetic algorithms are commonly used to generate high-quality solutions to optimization and search problems by relying on biologically inspired operators such as mutation, crossover and selection. Some examples of GA applications include optimizing decision trees for better performance, solving sudoku puzzles, hyperparameter optimization, causal inference, etc.
Rate of convergenceIn numerical analysis, the order of convergence and the rate of convergence of a convergent sequence are quantities that represent how quickly the sequence approaches its limit. A sequence that converges to is said to have order of convergence and rate of convergence if The rate of convergence is also called the asymptotic error constant. Note that this terminology is not standardized and some authors will use rate where this article uses order (e.g., ).
