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., ).
Geometric group theoryGeometric group theory is an area in mathematics devoted to the study of finitely generated groups via exploring the connections between algebraic properties of such groups and topological and geometric properties of spaces on which these groups act (that is, when the groups in question are realized as geometric symmetries or continuous transformations of some spaces). Another important idea in geometric group theory is to consider finitely generated groups themselves as geometric objects.
Surface (mathematics)In mathematics, a surface is a mathematical model of the common concept of a surface. It is a generalization of a plane, but, unlike a plane, it may be curved; this is analogous to a curve generalizing a straight line. There are several more precise definitions, depending on the context and the mathematical tools that are used for the study. The simplest mathematical surfaces are planes and spheres in the Euclidean 3-space. The exact definition of a surface may depend on the context.
Ant colony optimization algorithmsIn computer science and operations research, the ant colony optimization algorithm (ACO) is a probabilistic technique for solving computational problems which can be reduced to finding good paths through graphs. Artificial ants stand for multi-agent methods inspired by the behavior of real ants. The pheromone-based communication of biological ants is often the predominant paradigm used. Combinations of artificial ants and local search algorithms have become a method of choice for numerous optimization tasks involving some sort of graph, e.
Fold (higher-order function)In functional programming, fold (also termed reduce, accumulate, aggregate, compress, or inject) refers to a family of higher-order functions that analyze a recursive data structure and through use of a given combining operation, recombine the results of recursively processing its constituent parts, building up a return value. Typically, a fold is presented with a combining function, a top node of a data structure, and possibly some default values to be used under certain conditions.
Vibronic couplingVibronic coupling (also called nonadiabatic coupling or derivative coupling) in a molecule involves the interaction between electronic and nuclear vibrational motion. The term "vibronic" originates from the combination of the terms "vibrational" and "electronic", denoting the idea that in a molecule, vibrational and electronic interactions are interrelated and influence each other. The magnitude of vibronic coupling reflects the degree of such interrelation.
Geometric algebraIn mathematics, a geometric algebra (also known as a real Clifford algebra) is an extension of elementary algebra to work with geometrical objects such as vectors. Geometric algebra is built out of two fundamental operations, addition and the geometric product. Multiplication of vectors results in higher-dimensional objects called multivectors. Compared to other formalisms for manipulating geometric objects, geometric algebra is noteworthy for supporting vector division and addition of objects of different dimensions.
Arithmetic–geometric meanIn mathematics, the arithmetic–geometric mean of two positive real numbers x and y is the mutual limit of a sequence of arithmetic means and a sequence of geometric means: Begin the sequences with x and y: Then define the two interdependent sequences (an) and (gn) as These two sequences converge to the same number, the arithmetic–geometric mean of x and y; it is denoted by M(x, y), or sometimes by agm(x, y) or AGM(x, y). The arithmetic–geometric mean is used in fast algorithms for exponential and trigonometric functions, as well as some mathematical constants, in particular, computing π.
Higher-order functionIn mathematics and computer science, a higher-order function (HOF) is a function that does at least one of the following: takes one or more functions as arguments (i.e. a procedural parameter, which is a parameter of a procedure that is itself a procedure), returns a function as its result. All other functions are first-order functions. In mathematics higher-order functions are also termed operators or functionals. The differential operator in calculus is a common example, since it maps a function to its derivative, also a function.
Low-dimensional topologyIn mathematics, low-dimensional topology is the branch of topology that studies manifolds, or more generally topological spaces, of four or fewer dimensions. Representative topics are the structure theory of 3-manifolds and 4-manifolds, knot theory, and braid groups. This can be regarded as a part of geometric topology. It may also be used to refer to the study of topological spaces of dimension 1, though this is more typically considered part of continuum theory.
GeometryGeometry (; ) is a branch of mathematics concerned with properties of space such as the distance, shape, size, and relative position of figures. Geometry is, along with arithmetic, one of the oldest branches of mathematics. A mathematician who works in the field of geometry is called a geometer. Until the 19th century, geometry was almost exclusively devoted to Euclidean geometry, which includes the notions of point, line, plane, distance, angle, surface, and curve, as fundamental concepts.
