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.
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 .
Fixed point (mathematics)hatnote|1=Fixed points in mathematics are not to be confused with other uses of "fixed point", or stationary points where math|1=f(x) = 0. In mathematics, a fixed point (sometimes shortened to fixpoint), also known as an invariant point, is a value that does not change under a given transformation. Specifically for functions, a fixed point is an element that is mapped to itself by the function. Formally, c is a fixed point of a function f if c belongs to both the domain and the codomain of f, and f(c) = c.
Fixed-point theoremIn mathematics, a fixed-point theorem is a result saying that a function F will have at least one fixed point (a point x for which F(x) = x), under some conditions on F that can be stated in general terms. The Banach fixed-point theorem (1922) gives a general criterion guaranteeing that, if it is satisfied, the procedure of iterating a function yields a fixed point.
Configuration interactionConfiguration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), interaction means the mixing (interaction) of different electronic configurations (states).
Fixed-point iterationIn numerical analysis, fixed-point iteration is a method of computing fixed points of a function. More specifically, given a function defined on the real numbers with real values and given a point in the domain of , the fixed-point iteration is which gives rise to the sequence of iterated function applications which is hoped to converge to a point . If is continuous, then one can prove that the obtained is a fixed point of , i.e., More generally, the function can be defined on any metric space with values in that same space.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Lefschetz fixed-point theoremIn mathematics, the Lefschetz fixed-point theorem is a formula that counts the fixed points of a continuous mapping from a compact topological space to itself by means of traces of the induced mappings on the homology groups of . It is named after Solomon Lefschetz, who first stated it in 1926. The counting is subject to an imputed multiplicity at a fixed point called the fixed-point index. A weak version of the theorem is enough to show that a mapping without any fixed point must have rather special topological properties (like a rotation of a circle).
Cross-correlationIn signal processing, cross-correlation is a measure of similarity of two series as a function of the displacement of one relative to the other. This is also known as a sliding dot product or sliding inner-product. It is commonly used for searching a long signal for a shorter, known feature. It has applications in pattern recognition, single particle analysis, electron tomography, averaging, cryptanalysis, and neurophysiology. The cross-correlation is similar in nature to the convolution of two functions.
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 .
Brouwer fixed-point theoremBrouwer's fixed-point theorem is a fixed-point theorem in topology, named after L. E. J. (Bertus) Brouwer. It states that for any continuous function mapping a nonempty compact convex set to itself there is a point such that . The simplest forms of Brouwer's theorem are for continuous functions from a closed interval in the real numbers to itself or from a closed disk to itself. A more general form than the latter is for continuous functions from a nonempty convex compact subset of Euclidean space to itself.
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".
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.
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.
Fixed-point theorems in infinite-dimensional spacesIn mathematics, a number of fixed-point theorems in infinite-dimensional spaces generalise the Brouwer fixed-point theorem. They have applications, for example, to the proof of existence theorems for partial differential equations. The first result in the field was the Schauder fixed-point theorem, proved in 1930 by Juliusz Schauder (a previous result in a different vein, the Banach fixed-point theorem for contraction mappings in complete metric spaces was proved in 1922). Quite a number of further results followed.
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.
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.
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.
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.
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 .
