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.
Quadratic formIn mathematics, a quadratic form is a polynomial with terms all of degree two ("form" is another name for a homogeneous polynomial). For example, is a quadratic form in the variables x and y. The coefficients usually belong to a fixed field K, such as the real or complex numbers, and one speaks of a quadratic form over K. If , and the quadratic form equals zero only when all variables are simultaneously zero, then it is a definite quadratic form; otherwise it is an isotropic quadratic form.
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.
Definite quadratic formIn mathematics, a definite quadratic form is a quadratic form over some real vector space V that has the same sign (always positive or always negative) for every non-zero vector of V. According to that sign, the quadratic form is called positive-definite or negative-definite. A semidefinite (or semi-definite) quadratic form is defined in much the same way, except that "always positive" and "always negative" are replaced by "never negative" and "never positive", respectively.
Isotropic quadratic formIn mathematics, a quadratic form over a field F is said to be isotropic if there is a non-zero vector on which the form evaluates to zero. Otherwise the quadratic form is anisotropic. More explicitly, if q is a quadratic form on a vector space V over F, then a non-zero vector v in V is said to be isotropic if q(v) = 0. A quadratic form is isotropic if and only if there exists a non-zero isotropic vector (or null vector) for that quadratic form. Suppose that (V, q) is quadratic space and W is a subspace of V.
Ε-quadratic formIn mathematics, specifically the theory of quadratic forms, an ε-quadratic form is a generalization of quadratic forms to skew-symmetric settings and to *-rings; ε = ±1, accordingly for symmetric or skew-symmetric. They are also called -quadratic forms, particularly in the context of surgery theory. There is the related notion of ε-symmetric forms, which generalizes symmetric forms, skew-symmetric forms (= symplectic forms), Hermitian forms, and skew-Hermitian forms.
Gaussian (software)Gaussian ˈgaʊsiən is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations.
Coupled clusterCoupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method.
Resonance (chemistry)In chemistry, resonance, also called mesomerism, is a way of describing bonding in certain molecules or polyatomic ions by the combination of several contributing structures (or forms, also variously known as resonance structures or canonical structures) into a resonance hybrid (or hybrid structure) in valence bond theory. It has particular value for analyzing delocalized electrons where the bonding cannot be expressed by one single Lewis structure.
Quadratic functionIn mathematics, a quadratic polynomial is a polynomial of degree two in one or more variables. A quadratic function is the polynomial function defined by a quadratic polynomial. Before the 20th century, the distinction was unclear between a polynomial and its associated polynomial function; so "quadratic polynomial" and "quadratic function" were almost synonymous. This is still the case in many elementary courses, where both terms are often abbreviated as "quadratic".
