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.
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.
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 .
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.
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.
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.
Standard basisIn mathematics, the standard basis (also called natural basis or canonical basis) of a coordinate vector space (such as or ) is the set of vectors, each of whose components are all zero, except one that equals 1. For example, in the case of the Euclidean plane formed by the pairs (x, y) of real numbers, the standard basis is formed by the vectors Similarly, the standard basis for the three-dimensional space is formed by vectors Here the vector ex points in the x direction, the vector ey points in the y direction, and the vector ez points in the z direction.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
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.
Local-density approximationLocal-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model.
