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 .
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.
ExtrapolationIn mathematics, extrapolation is a type of estimation, beyond the original observation range, of the value of a variable on the basis of its relationship with another variable. It is similar to interpolation, which produces estimates between known observations, but extrapolation is subject to greater uncertainty and a higher risk of producing meaningless results. Extrapolation may also mean extension of a method, assuming similar methods will be applicable.
Richardson extrapolationIn numerical analysis, Richardson extrapolation is a sequence acceleration method used to improve the rate of convergence of a sequence of estimates of some value . In essence, given the value of for several values of , we can estimate by extrapolating the estimates to . It is named after Lewis Fry Richardson, who introduced the technique in the early 20th century, though the idea was already known to Christiaan Huygens in his calculation of π. In the words of Birkhoff and Rota, "its usefulness for practical computations can hardly be overestimated.
Standard deviationIn statistics, the standard deviation is a measure of the amount of variation or dispersion of a set of values. A low standard deviation indicates that the values tend to be close to the mean (also called the expected value) of the set, while a high standard deviation indicates that the values are spread out over a wider range. Standard deviation may be abbreviated SD, and is most commonly represented in mathematical texts and equations by the lower case Greek letter σ (sigma), for the population standard deviation, or the Latin letter s, for the sample standard deviation.
Series accelerationIn mathematics, series acceleration is one of a collection of sequence transformations for improving the rate of convergence of a series. Techniques for series acceleration are often applied in numerical analysis, where they are used to improve the speed of numerical integration. Series acceleration techniques may also be used, for example, to obtain a variety of identities on special functions. Thus, the Euler transform applied to the hypergeometric series gives some of the classic, well-known hypergeometric series identities.
Aitken's delta-squared processIn numerical analysis, Aitken's delta-squared process or Aitken extrapolation is a series acceleration method, used for accelerating the rate of convergence of a sequence. It is named after Alexander Aitken, who introduced this method in 1926. Its early form was known to Seki Kōwa (end of 17th century) and was found for rectification of the circle, i.e. the calculation of π. It is most useful for accelerating the convergence of a sequence that is converging linearly.
Least absolute deviationsLeast absolute deviations (LAD), also known as least absolute errors (LAE), least absolute residuals (LAR), or least absolute values (LAV), is a statistical optimality criterion and a statistical optimization technique based on minimizing the sum of absolute deviations (also sum of absolute residuals or sum of absolute errors) or the L1 norm of such values. It is analogous to the least squares technique, except that it is based on absolute values instead of squared values.
Average absolute deviationThe average absolute deviation (AAD) of a data set is the average of the absolute deviations from a central point. It is a summary statistic of statistical dispersion or variability. In the general form, the central point can be a mean, median, mode, or the result of any other measure of central tendency or any reference value related to the given data set. AAD includes the mean absolute deviation and the median absolute deviation (both abbreviated as MAD). Several measures of statistical dispersion are defined in terms of the absolute deviation.
Median absolute deviationIn statistics, the median absolute deviation (MAD) is a robust measure of the variability of a univariate sample of quantitative data. It can also refer to the population parameter that is estimated by the MAD calculated from a sample. For a univariate data set X1, X2, ..., Xn, the MAD is defined as the median of the absolute deviations from the data's median : that is, starting with the residuals (deviations) from the data's median, the MAD is the median of their absolute values. Consider the data (1, 1, 2, 2, 4, 6, 9).
