Kakutani fixed-point theoremIn mathematical analysis, the Kakutani fixed-point theorem is a fixed-point theorem for set-valued functions. It provides sufficient conditions for a set-valued function defined on a convex, compact subset of a Euclidean space to have a fixed point, i.e. a point which is mapped to a set containing it. The Kakutani fixed point theorem is a generalization of the Brouwer fixed point theorem. The Brouwer fixed point theorem is a fundamental result in topology which proves the existence of fixed points for continuous functions defined on compact, convex subsets of Euclidean spaces.
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.
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.
Periodic tableThe periodic table, also known as the periodic table of the elements, arranges the chemical elements into rows ("periods") and columns ("groups"). It is an organizing icon of chemistry and is widely used in physics and other sciences. It is a depiction of the periodic law, which says that when the elements are arranged in order of their atomic numbers an approximate recurrence of their properties is evident. The table is divided into four roughly rectangular areas called blocks.
Iterated functionIn mathematics, an iterated function is a function X → X (that is, a function from some set X to itself) which is obtained by composing another function f : X → X with itself a certain number of times. The process of repeatedly applying the same function is called iteration. In this process, starting from some initial object, the result of applying a given function is fed again in the function as input, and this process is repeated. For example on the image on the right: with the circle‐shaped symbol of function composition.
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.
Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Periodic pointIn mathematics, in the study of iterated functions and dynamical systems, a periodic point of a function is a point which the system returns to after a certain number of function iterations or a certain amount of time. Given a mapping f from a set X into itself, a point x in X is called periodic point if there exists an n so that where f_n is the nth iterate of f. The smallest positive integer n satisfying the above is called the prime period or least period of the point x.
Hydrogen bondIn chemistry, a hydrogen bond (or H-bond) is a primarily electrostatic force of attraction between a hydrogen (H) atom which is covalently bound to a more electronegative "donor" atom or group (Dn), and another electronegative atom bearing a lone pair of electrons—the hydrogen bond acceptor (Ac). Such an interacting system is generally denoted , where the solid line denotes a polar covalent bond, and the dotted or dashed line indicates the hydrogen bond.
