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.
Computational physicsComputational physics is the study and implementation of numerical analysis to solve problems in physics. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline (or offshoot) of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics - an area of study which supplements both theory and experiment.
TensorIn mathematics, a tensor is an algebraic object that describes a multilinear relationship between sets of algebraic objects related to a vector space. Tensors may map between different objects such as vectors, scalars, and even other tensors. There are many types of tensors, including scalars and vectors (which are the simplest tensors), dual vectors, multilinear maps between vector spaces, and even some operations such as the dot product.
Computational scienceComputational science, also known as scientific computing, technical computing or scientific computation (SC), is a division of science that uses advanced computing capabilities to understand and solve complex physical problems. This includes Algorithms (numerical and non-numerical): mathematical models, computational models, and computer simulations developed to solve sciences (e.
Tensor productIn mathematics, the tensor product of two vector spaces V and W (over the same field) is a vector space to which is associated a bilinear map that maps a pair to an element of denoted An element of the form is called the tensor product of v and w. An element of is a tensor, and the tensor product of two vectors is sometimes called an elementary tensor or a decomposable tensor. The elementary tensors span in the sense that every element of is a sum of elementary tensors.
Mixed tensorIn tensor analysis, a mixed tensor is a tensor which is neither strictly covariant nor strictly contravariant; at least one of the indices of a mixed tensor will be a subscript (covariant) and at least one of the indices will be a superscript (contravariant). A mixed tensor of type or valence , also written "type (M, N)", with both M > 0 and N > 0, is a tensor which has M contravariant indices and N covariant indices. Such a tensor can be defined as a linear function which maps an (M + N)-tuple of M one-forms and N vectors to a scalar.
Dimensionality reductionDimensionality reduction, or dimension reduction, is the transformation of data from a high-dimensional space into a low-dimensional space so that the low-dimensional representation retains some meaningful properties of the original data, ideally close to its intrinsic dimension. Working in high-dimensional spaces can be undesirable for many reasons; raw data are often sparse as a consequence of the curse of dimensionality, and analyzing the data is usually computationally intractable (hard to control or deal with).
QR decompositionIn linear algebra, a QR decomposition, also known as a QR factorization or QU factorization, is a decomposition of a matrix A into a product A = QR of an orthonormal matrix Q and an upper triangular matrix R. QR decomposition is often used to solve the linear least squares problem and is the basis for a particular eigenvalue algorithm, the QR algorithm. Any real square matrix A may be decomposed as where Q is an orthogonal matrix (its columns are orthogonal unit vectors meaning ) and R is an upper triangular matrix (also called right triangular matrix).
Tensor contractionIn multilinear algebra, a tensor contraction is an operation on a tensor that arises from the natural pairing of a finite-dimensional vector space and its dual. In components, it is expressed as a sum of products of scalar components of the tensor(s) caused by applying the summation convention to a pair of dummy indices that are bound to each other in an expression. The contraction of a single mixed tensor occurs when a pair of literal indices (one a subscript, the other a superscript) of the tensor are set equal to each other and summed over.
Tensor (intrinsic definition)In mathematics, the modern component-free approach to the theory of a tensor views a tensor as an abstract object, expressing some definite type of multilinear concept. Their properties can be derived from their definitions, as linear maps or more generally; and the rules for manipulations of tensors arise as an extension of linear algebra to multilinear algebra. In differential geometry an intrinsic geometric statement may be described by a tensor field on a manifold, and then doesn't need to make reference to coordinates at all.
Nonlinear dimensionality reductionNonlinear dimensionality reduction, also known as manifold learning, refers to various related techniques that aim to project high-dimensional data onto lower-dimensional latent manifolds, with the goal of either visualizing the data in the low-dimensional space, or learning the mapping (either from the high-dimensional space to the low-dimensional embedding or vice versa) itself. The techniques described below can be understood as generalizations of linear decomposition methods used for dimensionality reduction, such as singular value decomposition and principal component analysis.
Convex setIn geometry, a subset of a Euclidean space, or more generally an affine space over the reals, is convex if, given any two points in the subset, the subset contains the whole line segment that joins them. Equivalently, a convex set or a convex region is a subset that intersects every line into a single line segment (possibly empty). For example, a solid cube is a convex set, but anything that is hollow or has an indent, for example, a crescent shape, is not convex. The boundary of a convex set is always a convex curve.
Sparse matrixIn numerical analysis and scientific computing, a sparse matrix or sparse array is a matrix in which most of the elements are zero. There is no strict definition regarding the proportion of zero-value elements for a matrix to qualify as sparse but a common criterion is that the number of non-zero elements is roughly equal to the number of rows or columns. By contrast, if most of the elements are non-zero, the matrix is considered dense. The number of zero-valued elements divided by the total number of elements (e.
LU decompositionIn numerical analysis and linear algebra, lower–upper (LU) decomposition or factorization factors a matrix as the product of a lower triangular matrix and an upper triangular matrix (see matrix decomposition). The product sometimes includes a permutation matrix as well. LU decomposition can be viewed as the matrix form of Gaussian elimination. Computers usually solve square systems of linear equations using LU decomposition, and it is also a key step when inverting a matrix or computing the determinant of a matrix.
Tensor densityIn differential geometry, a tensor density or relative tensor is a generalization of the tensor field concept. A tensor density transforms as a tensor field when passing from one coordinate system to another (see tensor field), except that it is additionally multiplied or weighted by a power W of the Jacobian determinant of the coordinate transition function or its absolute value. A tensor density with a single index is called a vector density.
Tensor fieldIn mathematics and physics, a tensor field assigns a tensor to each point of a mathematical space (typically a Euclidean space or manifold). Tensor fields are used in differential geometry, algebraic geometry, general relativity, in the analysis of stress and strain in materials, and in numerous applications in the physical sciences. As a tensor is a generalization of a scalar (a pure number representing a value, for example speed) and a vector (a pure number plus a direction, like velocity), a tensor field is a generalization of a scalar field or vector field that assigns, respectively, a scalar or vector to each point of space.
Cholesky decompositionIn linear algebra, the Cholesky decomposition or Cholesky factorization (pronounced ʃəˈlɛski ) is a decomposition of a Hermitian, positive-definite matrix into the product of a lower triangular matrix and its conjugate transpose, which is useful for efficient numerical solutions, e.g., Monte Carlo simulations. It was discovered by André-Louis Cholesky for real matrices, and posthumously published in 1924. When it is applicable, the Cholesky decomposition is roughly twice as efficient as the LU decomposition for solving systems of linear equations.
Electromagnetic tensorIn electromagnetism, the electromagnetic tensor or electromagnetic field tensor (sometimes called the field strength tensor, Faraday tensor or Maxwell bivector) is a mathematical object that describes the electromagnetic field in spacetime. The field tensor was first used after the four-dimensional tensor formulation of special relativity was introduced by Hermann Minkowski. The tensor allows related physical laws to be written very concisely, and allows for the quantization of the electromagnetic field by Lagrangian formulation described below.
Curse of dimensionalityThe curse of dimensionality refers to various phenomena that arise when analyzing and organizing data in high-dimensional spaces that do not occur in low-dimensional settings such as the three-dimensional physical space of everyday experience. The expression was coined by Richard E. Bellman when considering problems in dynamic programming. Dimensionally cursed phenomena occur in domains such as numerical analysis, sampling, combinatorics, machine learning, data mining and databases.
Stress–energy tensorThe stress–energy tensor, sometimes called the stress–energy–momentum tensor or the energy–momentum tensor, is a tensor physical quantity that describes the density and flux of energy and momentum in spacetime, generalizing the stress tensor of Newtonian physics. It is an attribute of matter, radiation, and non-gravitational force fields. This density and flux of energy and momentum are the sources of the gravitational field in the Einstein field equations of general relativity, just as mass density is the source of such a field in Newtonian gravity.
