Hubbard modelThe Hubbard model is an approximate model used to describe the transition between conducting and insulating systems. It is particularly useful in solid-state physics. The model is named for John Hubbard. The Hubbard model states that each electron experiences competing forces: one pushes it to tunnel to neighboring atoms, while the other pushes it away from its neighbors. Its Hamiltonian thus has two terms: a kinetic term allowing for tunneling ("hopping") of particles between lattice sites and a potential term reflecting on-site interaction.
Dynamical mean-field theoryDynamical mean-field theory (DMFT) is a method to determine the electronic structure of strongly correlated materials. In such materials, the approximation of independent electrons, which is used in density functional theory and usual band structure calculations, breaks down. Dynamical mean-field theory, a non-perturbative treatment of local interactions between electrons, bridges the gap between the nearly free electron gas limit and the atomic limit of condensed-matter physics.
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.
Solid-state physicsSolid-state physics is the study of rigid matter, or solids, through methods such as solid-state chemistry, quantum mechanics, crystallography, electromagnetism, and metallurgy. It is the largest branch of condensed matter physics. Solid-state physics studies how the large-scale properties of solid materials result from their atomic-scale properties. Thus, solid-state physics forms a theoretical basis of materials science. Along with solid-state chemistry, it also has direct applications in the technology of transistors and semiconductors.
Solid-state electronicsSolid-state electronics are semiconductor electronics; electronic equipment that use semiconductor devices such as transistors, diodes and integrated circuits (ICs). The term is also used as an adjective for devices in which semiconductor electronics that have no moving parts replace devices with moving parts, such as the solid-state relay in which transistor switches are used in place of a moving-arm electromechanical relay, or the solid-state drive (SSD) a type of semiconductor memory used in computers to replace hard disk drives, which store data on a rotating disk.
Square rootIn mathematics, a square root of a number x is a number y such that ; in other words, a number y whose square (the result of multiplying the number by itself, or ) is x. For example, 4 and −4 are square roots of 16 because . Every nonnegative real number x has a unique nonnegative square root, called the principal square root, which is denoted by where the symbol "" is called the radical sign or radix. For example, to express the fact that the principal square root of 9 is 3, we write .
Condensed matter physicsCondensed matter physics is the field of physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid phases which arise from electromagnetic forces between atoms. More generally, the subject deals with condensed phases of matter: systems of many constituents with strong interactions among them. More exotic condensed phases include the superconducting phase exhibited by certain materials at extremely low cryogenic temperature, the ferromagnetic and antiferromagnetic phases of spins on crystal lattices of atoms, and the Bose–Einstein condensate found in ultracold atomic systems.
Electronic band structureIn solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.
Finite difference methodIn numerical analysis, finite-difference methods (FDM) are a class of numerical techniques for solving differential equations by approximating derivatives with finite differences. Both the spatial domain and time interval (if applicable) are discretized, or broken into a finite number of steps, and the value of the solution at these discrete points is approximated by solving algebraic equations containing finite differences and values from nearby points.
Finite differenceA finite difference is a mathematical expression of the form f (x + b) − f (x + a). If a finite difference is divided by b − a, one gets a difference quotient. The approximation of derivatives by finite differences plays a central role in finite difference methods for the numerical solution of differential equations, especially boundary value problems. The difference operator, commonly denoted is the operator that maps a function f to the function defined by A difference equation is a functional equation that involves the finite difference operator in the same way as a differential equation involves derivatives.
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 .
Methods of computing square rootsMethods of computing square roots are numerical analysis algorithms for approximating the principal, or non-negative, square root (usually denoted , , or ) of a real number. Arithmetically, it means given , a procedure for finding a number which when multiplied by itself, yields ; algebraically, it means a procedure for finding the non-negative root of the equation ; geometrically, it means given two line segments, a procedure for constructing their geometric mean. Every real number except zero has two square roots.
Inverse-square lawIn science, an inverse-square law is any scientific law stating that a specified physical quantity is inversely proportional to the square of the distance from the source of that physical quantity. The fundamental cause for this can be understood as geometric dilution corresponding to point-source radiation into three-dimensional space. Radar energy expands during both the signal transmission and the reflected return, so the inverse square for both paths means that the radar will receive energy according to the inverse fourth power of the range.
Square root of 2The square root of 2 (approximately 1.4142) is a positive real number that, when multiplied by itself, equals the number 2. It may be written in mathematics as or . It is an algebraic number, and therefore not a transcendental number. Technically, it should be called the principal square root of 2, to distinguish it from the negative number with the same property. Geometrically, the square root of 2 is the length of a diagonal across a square with sides of one unit of length; this follows from the Pythagorean theorem.
Square root of a matrixIn mathematics, the square root of a matrix extends the notion of square root from numbers to matrices. A matrix B is said to be a square root of A if the matrix product BB is equal to A. Some authors use the name square root or the notation A1/2 only for the specific case when A is positive semidefinite, to denote the unique matrix B that is positive semidefinite and such that BB = BTB = A (for real-valued matrices, where BT is the transpose of B).
Closed-form expressionIn mathematics, an expression is in closed form if it is formed with constants, variables and a finite set of basic functions connected by arithmetic operations (+, −, ×, ÷, and integer powers) and function composition. Commonly, the allowed functions are nth root, exponential function, logarithm, and trigonometric functions . However, the set of basic functions depends on the context.
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.
Inverse functionIn mathematics, the inverse function of a function f (also called the inverse of f) is a function that undoes the operation of f. The inverse of f exists if and only if f is bijective, and if it exists, is denoted by For a function , its inverse admits an explicit description: it sends each element to the unique element such that f(x) = y. As an example, consider the real-valued function of a real variable given by f(x) = 5x − 7. One can think of f as the function which multiplies its input by 5 then subtracts 7 from the result.
Transition metalIn chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded. The lanthanide and actinide elements (the f-block) are called inner transition metals and are sometimes considered to be transition metals as well. Since they are metals, they are lustrous and have good electrical and thermal conductivity.
Tight bindingIn solid-state physics, the tight-binding model (or TB model) is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each atomic site. The method is closely related to the LCAO method (linear combination of atomic orbitals method) used in chemistry. Tight-binding models are applied to a wide variety of solids.
