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.
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.
Molecular orbitalIn chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.
ElectronThe electron (_Electron or _beta-) is a subatomic particle with a negative one elementary electric charge. Electrons belong to the first generation of the lepton particle family, and are generally thought to be elementary particles because they have no known components or substructure. The electron's mass is approximately 1/1836 that of the proton. Quantum mechanical properties of the electron include an intrinsic angular momentum (spin) of a half-integer value, expressed in units of the reduced Planck constant, ħ.
Hartree–Fock methodIn computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state. The Hartree–Fock method often assumes that the exact N-body wave function of the system can be approximated by a single Slater determinant (in the case where the particles are fermions) or by a single permanent (in the case of bosons) of N spin-orbitals.
Trigonometric functionsIn mathematics, the trigonometric functions (also called circular functions, angle functions or goniometric functions) are real functions which relate an angle of a right-angled triangle to ratios of two side lengths. They are widely used in all sciences that are related to geometry, such as navigation, solid mechanics, celestial mechanics, geodesy, and many others. They are among the simplest periodic functions, and as such are also widely used for studying periodic phenomena through Fourier analysis.
Set theorySet theory is the branch of mathematical logic that studies sets, which can be informally described as collections of objects. Although objects of any kind can be collected into a set, set theory, as a branch of mathematics, is mostly concerned with those that are relevant to mathematics as a whole. The modern study of set theory was initiated by the German mathematicians Richard Dedekind and Georg Cantor in the 1870s. In particular, Georg Cantor is commonly considered the founder of set theory.
Set (mathematics)A set is the mathematical model for a collection of different things; a set contains elements or members, which can be mathematical objects of any kind: numbers, symbols, points in space, lines, other geometrical shapes, variables, or even other sets. The set with no element is the empty set; a set with a single element is a singleton. A set may have a finite number of elements or be an infinite set. Two sets are equal if they have precisely the same elements. Sets are ubiquitous in modern mathematics.
Jacobi elliptic functionsIn mathematics, the Jacobi elliptic functions are a set of basic elliptic functions. They are found in the description of the motion of a pendulum (see also pendulum (mathematics)), as well as in the design of electronic elliptic filters. While trigonometric functions are defined with reference to a circle, the Jacobi elliptic functions are a generalization which refer to other conic sections, the ellipse in particular. The relation to trigonometric functions is contained in the notation, for example, by the matching notation for .
Computational scienceComputational science, also known as scientific computing, technical computing or scientific computation (SC), is a division of science that uses advanced computing capabilities to understand and solve complex physical problems. This includes Algorithms (numerical and non-numerical): mathematical models, computational models, and computer simulations developed to solve sciences (e.
Valence electronIn chemistry and physics, a valence electron is an electron in the outer shell associated with an atom, and that can participate in the formation of a chemical bond if the outer shell is not closed. In a single covalent bond, a shared pair forms with both atoms in the bond each contributing one valence electron. The presence of valence electrons can determine the element's chemical properties, such as its valence—whether it may bond with other elements and, if so, how readily and with how many.
Empty setIn mathematics, the empty set is the unique set having no elements; its size or cardinality (count of elements in a set) is zero. Some axiomatic set theories ensure that the empty set exists by including an axiom of empty set, while in other theories, its existence can be deduced. Many possible properties of sets are vacuously true for the empty set. Any set other than the empty set is called non-empty. In some textbooks and popularizations, the empty set is referred to as the "null set".
