Basis (linear algebra)In mathematics, a set B of vectors in a vector space V is called a basis (: bases) if every element of V may be written in a unique way as a finite linear combination of elements of B. The coefficients of this linear combination are referred to as components or coordinates of the vector with respect to B. The elements of a basis are called . Equivalently, a set B is a basis if its elements are linearly independent and every element of V is a linear combination of elements of B.
Basis set (chemistry)In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals are expanded within the basis set as a linear combination of the basis functions , where the expansion coefficients are given by .
Orthonormal basisIn mathematics, particularly linear algebra, an orthonormal basis for an inner product space V with finite dimension is a basis for whose vectors are orthonormal, that is, they are all unit vectors and orthogonal to each other. For example, the standard basis for a Euclidean space is an orthonormal basis, where the relevant inner product is the dot product of vectors. The of the standard basis under a rotation or reflection (or any orthogonal transformation) is also orthonormal, and every orthonormal basis for arises in this fashion.
Standard basisIn mathematics, the standard basis (also called natural basis or canonical basis) of a coordinate vector space (such as or ) is the set of vectors, each of whose components are all zero, except one that equals 1. For example, in the case of the Euclidean plane formed by the pairs (x, y) of real numbers, the standard basis is formed by the vectors Similarly, the standard basis for the three-dimensional space is formed by vectors Here the vector ex points in the x direction, the vector ey points in the y direction, and the vector ez points in the z direction.
Gröbner basisIn mathematics, and more specifically in computer algebra, computational algebraic geometry, and computational commutative algebra, a Gröbner basis is a particular kind of generating set of an ideal in a polynomial ring K[x1, ..., xn] over a field K. A Gröbner basis allows many important properties of the ideal and the associated algebraic variety to be deduced easily, such as the dimension and the number of zeros when it is finite.
Representation theory of finite groupsThe representation theory of groups is a part of mathematics which examines how groups act on given structures. Here the focus is in particular on operations of groups on vector spaces. Nevertheless, groups acting on other groups or on sets are also considered. For more details, please refer to the section on permutation representations. Other than a few marked exceptions, only finite groups will be considered in this article. We will also restrict ourselves to vector spaces over fields of characteristic zero.
Monomial basisIn mathematics the monomial basis of a polynomial ring is its basis (as a vector space or free module over the field or ring of coefficients) that consists of all monomials. The monomials form a basis because every polynomial may be uniquely written as a finite linear combination of monomials (this is an immediate consequence of the definition of a polynomial). The polynomial ring K[x] of univariate polynomials over a field K is a K-vector space, which has as an (infinite) basis.
Symmetric polynomialIn mathematics, a symmetric polynomial is a polynomial P(X1, X2, ..., Xn) in n variables, such that if any of the variables are interchanged, one obtains the same polynomial. Formally, P is a symmetric polynomial if for any permutation σ of the subscripts 1, 2, ..., n one has P(Xσ(1), Xσ(2), ..., Xσ(n)) = P(X1, X2, ..., Xn). Symmetric polynomials arise naturally in the study of the relation between the roots of a polynomial in one variable and its coefficients, since the coefficients can be given by polynomial expressions in the roots, and all roots play a similar role in this setting.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
Orthogonal basisIn mathematics, particularly linear algebra, an orthogonal basis for an inner product space is a basis for whose vectors are mutually orthogonal. If the vectors of an orthogonal basis are normalized, the resulting basis is an orthonormal basis. Any orthogonal basis can be used to define a system of orthogonal coordinates Orthogonal (not necessarily orthonormal) bases are important due to their appearance from curvilinear orthogonal coordinates in Euclidean spaces, as well as in Riemannian and pseudo-Riemannian manifolds.
Machine learningMachine learning (ML) is an umbrella term for solving problems for which development of algorithms by human programmers would be cost-prohibitive, and instead the problems are solved by helping machines 'discover' their 'own' algorithms, without needing to be explicitly told what to do by any human-developed algorithms. Recently, generative artificial neural networks have been able to surpass results of many previous approaches.
Elementary symmetric polynomialIn mathematics, specifically in commutative algebra, the elementary symmetric polynomials are one type of basic building block for symmetric polynomials, in the sense that any symmetric polynomial can be expressed as a polynomial in elementary symmetric polynomials. That is, any symmetric polynomial P is given by an expression involving only additions and multiplication of constants and elementary symmetric polynomials.
Representation theory of the symmetric groupIn mathematics, the representation theory of the symmetric group is a particular case of the representation theory of finite groups, for which a concrete and detailed theory can be obtained. This has a large area of potential applications, from symmetric function theory to quantum chemistry studies of atoms, molecules and solids. The symmetric group Sn has order n!. Its conjugacy classes are labeled by partitions of n.
Atomic clockAn atomic clock is a clock that measures time by monitoring the resonant frequency of atoms. It is based on atoms having different energy levels. Electron states in an atom are associated with different energy levels, and in transitions between such states they interact with a very specific frequency of electromagnetic radiation. This phenomenon serves as the basis for the International System of Units' (SI) definition of a second:The second, symbol s, is the SI unit of time.
Invariant basis numberIn mathematics, more specifically in the field of ring theory, a ring has the invariant basis number (IBN) property if all finitely generated free left modules over R have a well-defined rank. In the case of fields, the IBN property becomes the statement that finite-dimensional vector spaces have a unique dimension. A ring R has invariant basis number (IBN) if for all positive integers m and n, Rm isomorphic to Rn (as left R-modules) implies that m = n.
Water modelIn computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of models have been developed. In general, these can be classified by the following three points; (i) the number of interaction points called site, (ii) whether the model is rigid or flexible, (iii) whether the model includes polarization effects.
Symmetric groupIn abstract algebra, the symmetric group defined over any set is the group whose elements are all the bijections from the set to itself, and whose group operation is the composition of functions. In particular, the finite symmetric group defined over a finite set of symbols consists of the permutations that can be performed on the symbols. Since there are ( factorial) such permutation operations, the order (number of elements) of the symmetric group is .
Structural alignmentStructural alignment attempts to establish homology between two or more polymer structures based on their shape and three-dimensional conformation. This process is usually applied to protein tertiary structures but can also be used for large RNA molecules. In contrast to simple structural superposition, where at least some equivalent residues of the two structures are known, structural alignment requires no a priori knowledge of equivalent positions.
Structural bioinformaticsStructural bioinformatics is the branch of bioinformatics that is related to the analysis and prediction of the three-dimensional structure of biological macromolecules such as proteins, RNA, and DNA. It deals with generalizations about macromolecular 3D structures such as comparisons of overall folds and local motifs, principles of molecular folding, evolution, binding interactions, and structure/function relationships, working both from experimentally solved structures and from computational models.
Ring of symmetric functionsIn algebra and in particular in algebraic combinatorics, the ring of symmetric functions is a specific limit of the rings of symmetric polynomials in n indeterminates, as n goes to infinity. This ring serves as universal structure in which relations between symmetric polynomials can be expressed in a way independent of the number n of indeterminates (but its elements are neither polynomials nor functions). Among other things, this ring plays an important role in the representation theory of the symmetric group.
