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.
