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.
Topological insulatorA topological insulator is a material whose interior behaves as an electrical insulator while its surface behaves as an electrical conductor, meaning that electrons can only move along the surface of the material. A topological insulator is an insulator for the same reason a "trivial" (ordinary) insulator is: there exists an energy gap between the valence and conduction bands of the material. But in a topological insulator, these bands are, in an informal sense, "twisted", relative to a trivial insulator.
Topological orderIn physics, topological order is a kind of order in the zero-temperature phase of matter (also known as quantum matter). Macroscopically, topological order is defined and described by robust ground state degeneracy and quantized non-Abelian geometric phases of degenerate ground states. Microscopically, topological orders correspond to patterns of long-range quantum entanglement. States with different topological orders (or different patterns of long range entanglements) cannot change into each other without a phase transition.
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.
Spin–orbit interactionIn quantum physics, the spin–orbit interaction (also called spin–orbit effect or spin–orbit coupling) is a relativistic interaction of a particle's spin with its motion inside a potential. A key example of this phenomenon is the spin–orbit interaction leading to shifts in an electron's atomic energy levels, due to electromagnetic interaction between the electron's magnetic dipole, its orbital motion, and the electrostatic field of the positively charged nucleus.
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 .
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.
Topological quantum computerA topological quantum computer is a theoretical quantum computer proposed by Russian-American physicist Alexei Kitaev in 1997. It employs quasiparticles in two-dimensional systems, called anyons, whose world lines pass around one another to form braids in a three-dimensional spacetime (i.e., one temporal plus two spatial dimensions). These braids form the logic gates that make up the computer. The advantage of a quantum computer based on quantum braids over using trapped quantum particles is that the former is much more stable.
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.
Many-body problemThe many-body problem is a general name for a vast category of physical problems pertaining to the properties of microscopic systems made of many interacting particles. Microscopic here implies that quantum mechanics has to be used to provide an accurate description of the system. Many can be anywhere from three to infinity (in the case of a practically infinite, homogeneous or periodic system, such as a crystal), although three- and four-body systems can be treated by specific means (respectively the Faddeev and Faddeev–Yakubovsky equations) and are thus sometimes separately classified as few-body systems.
Density of statesIn solid-state physics and condensed matter physics, the density of states (DOS) of a system describes the number of modes per unit frequency range. The density of states is defined as , where is the number of states in the system of volume whose energies lie in the range from to . It is mathematically represented as a distribution by a probability density function, and it is generally an average over the space and time domains of the various states occupied by the system.
Two-body problemIn classical mechanics, the two-body problem is to predict the motion of two massive objects which are abstractly viewed as point particles. The problem assumes that the two objects interact only with one another; the only force affecting each object arises from the other one, and all other objects are ignored. The most prominent case of the classical two-body problem is the gravitational case (see also Kepler problem), arising in astronomy for predicting the orbits (or escapes from orbit) of objects such as satellites, planets, and stars.
Band bendingIn solid-state physics, band bending refers to the process in which the electronic band structure in a material curves up or down near a junction or interface. It does not involve any physical (spatial) bending. When the electrochemical potential of the free charge carriers around an interface of a semiconductor is dissimilar, charge carriers are transferred between the two materials until an equilibrium state is reached whereby the potential difference vanishes.
Band diagramIn solid-state physics of semiconductors, a band diagram is a diagram plotting various key electron energy levels (Fermi level and nearby energy band edges) as a function of some spatial dimension, which is often denoted x. These diagrams help to explain the operation of many kinds of semiconductor devices and to visualize how bands change with position (band bending). The bands may be coloured to distinguish level filling. A band diagram should not be confused with a band structure plot.
Linear combination of atomic orbitalsA linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry. In quantum mechanics, electron configurations of atoms are described as wavefunctions. In a mathematical sense, these wave functions are the basis set of functions, the basis functions, which describe the electrons of a given atom. In chemical reactions, orbital wavefunctions are modified, i.e.
Topological quantum numberIn physics, a topological quantum number (also called topological charge) is any quantity, in a physical theory, that takes on only one of a discrete set of values, due to topological considerations. Most commonly, topological quantum numbers are topological invariants associated with topological defects or soliton-type solutions of some set of differential equations modeling a physical system, as the solitons themselves owe their stability to topological considerations.
Topological quantum field theoryIn gauge theory and mathematical physics, a topological quantum field theory (or topological field theory or TQFT) is a quantum field theory which computes topological invariants. Although TQFTs were invented by physicists, they are also of mathematical interest, being related to, among other things, knot theory and the theory of four-manifolds in algebraic topology, and to the theory of moduli spaces in algebraic geometry. Donaldson, Jones, Witten, and Kontsevich have all won Fields Medals for mathematical work related to topological field theory.
Topological string theoryIn theoretical physics, topological string theory is a version of string theory. Topological string theory appeared in papers by theoretical physicists, such as Edward Witten and Cumrun Vafa, by analogy with Witten's earlier idea of topological quantum field theory. There are two main versions of topological string theory: the topological A-model and the topological B-model. The results of the calculations in topological string theory generically encode all holomorphic quantities within the full string theory whose values are protected by spacetime supersymmetry.
Topological groupIn mathematics, topological groups are logically the combination of groups and topological spaces, i.e. they are groups and topological spaces at the same time, such that the continuity condition for the group operations connects these two structures together and consequently they are not independent from each other. Topological groups have been studied extensively in the period of 1925 to 1940. Haar and Weil (respectively in 1933 and 1940) showed that the integrals and Fourier series are special cases of a very wide class of topological groups.
Dispersion relationIn the physical sciences and electrical engineering, dispersion relations describe the effect of dispersion on the properties of waves in a medium. A dispersion relation relates the wavelength or wavenumber of a wave to its frequency. Given the dispersion relation, one can calculate the frequency-dependent phase velocity and group velocity of each sinusoidal component of a wave in the medium, as a function of frequency.
