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 .
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.
Plane waveIn physics, a plane wave is a special case of wave or field: a physical quantity whose value, at any moment, is constant through any plane that is perpendicular to a fixed direction in space. For any position in space and any time , the value of such a field can be written as where is a unit-length vector, and is a function that gives the field's value as dependent on only two real parameters: the time , and the scalar-valued displacement of the point along the direction . The displacement is constant over each plane perpendicular to .
CorrelationIn statistics, correlation or dependence is any statistical relationship, whether causal or not, between two random variables or bivariate data. Although in the broadest sense, "correlation" may indicate any type of association, in statistics it usually refers to the degree to which a pair of variables are linearly related. Familiar examples of dependent phenomena include the correlation between the height of parents and their offspring, and the correlation between the price of a good and the quantity the consumers are willing to purchase, as it is depicted in the so-called demand curve.
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Sinusoidal plane waveIn physics, a sinusoidal plane wave is a special case of plane wave: a field whose value varies as a sinusoidal function of time and of the distance from some fixed plane. It is also called a monochromatic plane wave, with constant frequency (as in monochromatic radiation). For any position in space and any time , the value of such a field can be written as where is a unit-length vector, the direction of propagation of the wave, and "" denotes the dot product of two vectors.
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.
Polarization (physics)Polarization (also polarisation) is a property of transverse waves which specifies the geometrical orientation of the oscillations. In a transverse wave, the direction of the oscillation is perpendicular to the direction of motion of the wave. A simple example of a polarized transverse wave is vibrations traveling along a taut string (see image); for example, in a musical instrument like a guitar string. Depending on how the string is plucked, the vibrations can be in a vertical direction, horizontal direction, or at any angle perpendicular to the string.
WaveIn physics, mathematics, engineering, and related fields, a wave is a propagating dynamic disturbance (change from equilibrium) of one or more quantities. Waves can be periodic, in which case those quantities oscillate repeatedly about an equilibrium (resting) value at some frequency. When the entire waveform moves in one direction, it is said to be a traveling wave; by contrast, a pair of superimposed periodic waves traveling in opposite directions makes a standing wave.
Transverse waveIn physics, a transverse wave is a wave whose oscillations are perpendicular to the direction of the wave's advance. This is in contrast to a longitudinal wave which travels in the direction of its oscillations. Water waves are an example of transverse wave. A simple example is given by the waves that can be created on a horizontal length of string by anchoring one end and moving the other end up and down. Another example is the waves that are created on the membrane of a drum.
Limit (mathematics)In mathematics, a limit is the value that a function (or sequence) approaches as the input (or index) approaches some value. Limits are essential to calculus and mathematical analysis, and are used to define continuity, derivatives, and integrals. The concept of a limit of a sequence is further generalized to the concept of a limit of a topological net, and is closely related to and direct limit in . In formulas, a limit of a function is usually written as (although a few authors use "Lt" instead of "lim") and is read as "the limit of f of x as x approaches c equals L".
Linear independenceIn the theory of vector spaces, a set of vectors is said to be if there exists no nontrivial linear combination of the vectors that equals the zero vector. If such a linear combination exists, then the vectors are said to be . These concepts are central to the definition of dimension. A vector space can be of finite dimension or infinite dimension depending on the maximum number of linearly independent vectors. The definition of linear dependence and the ability to determine whether a subset of vectors in a vector space is linearly dependent are central to determining the dimension of a vector space.
Pearson correlation coefficientIn statistics, the Pearson correlation coefficient (PCC) is a correlation coefficient that measures linear correlation between two sets of data. It is the ratio between the covariance of two variables and the product of their standard deviations; thus, it is essentially a normalized measurement of the covariance, such that the result always has a value between −1 and 1. As with covariance itself, the measure can only reflect a linear correlation of variables, and ignores many other types of relationships or correlations.
Slater-type orbitalSlater-type orbitals (STOs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. They are named after the physicist John C. Slater, who introduced them in 1930. They possess exponential decay at long range and Kato's cusp condition at short range (when combined as hydrogen-like atom functions, i.e. the analytical solutions of the stationary Schrödinger equation for one electron atoms). Unlike the hydrogen-like ("hydrogenic") Schrödinger orbitals, STOs have no radial nodes (neither do Gaussian-type orbitals).
Intraclass correlationIn statistics, the intraclass correlation, or the intraclass correlation coefficient (ICC), is a descriptive statistic that can be used when quantitative measurements are made on units that are organized into groups. It describes how strongly units in the same group resemble each other. While it is viewed as a type of correlation, unlike most other correlation measures, it operates on data structured as groups rather than data structured as paired observations.
Gaussian eliminationIn mathematics, Gaussian elimination, also known as row reduction, is an algorithm for solving systems of linear equations. It consists of a sequence of operations performed on the corresponding matrix of coefficients. This method can also be used to compute the rank of a matrix, the determinant of a square matrix, and the inverse of an invertible matrix. The method is named after Carl Friedrich Gauss (1777–1855).
Cantor setIn mathematics, the Cantor set is a set of points lying on a single line segment that has a number of unintuitive properties. It was discovered in 1874 by Henry John Stephen Smith and introduced by German mathematician Georg Cantor in 1883. Through consideration of this set, Cantor and others helped lay the foundations of modern point-set topology. The most common construction is the Cantor ternary set, built by removing the middle third of a line segment and then repeating the process with the remaining shorter segments.
Lower limit topologyIn mathematics, the lower limit topology or right half-open interval topology is a topology defined on the set of real numbers; it is different from the standard topology on (generated by the open intervals) and has a number of interesting properties. It is the topology generated by the basis of all half-open intervals [a,b), where a and b are real numbers. The resulting topological space is called the Sorgenfrey line after Robert Sorgenfrey or the arrow and is sometimes written .
Electronic correlationElectronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants.
Closed setIn geometry, topology, and related branches of mathematics, a closed set is a set whose complement is an open set. In a topological space, a closed set can be defined as a set which contains all its limit points. In a complete metric space, a closed set is a set which is closed under the limit operation. This should not be confused with a closed manifold. By definition, a subset of a topological space is called if its complement is an open subset of ; that is, if A set is closed in if and only if it is equal to its closure in Equivalently, a set is closed if and only if it contains all of its limit points.
