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.
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.
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.
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 .
Wave functionIn quantum physics, a wave function (or wavefunction), represented by the Greek letter Ψ, is a mathematical description of the quantum state of an isolated quantum system. In the Copenhagen interpretation of quantum mechanics, the wave function is a complex-valued probability amplitude; the probabilities for the possible results of the measurements made on a measured system can be derived from the wave function. The most common symbols for a wave function are the Greek letters ψ and Ψ (lower-case and capital psi, respectively).
PhotonA photon () is an elementary particle that is a quantum of the electromagnetic field, including electromagnetic radiation such as light and radio waves, and the force carrier for the electromagnetic force. Photons are massless, so they always move at the speed of light in vacuum, 299792458m/s (or about ). The photon belongs to the class of boson particles. As with other elementary particles, photons are best explained by quantum mechanics and exhibit wave–particle duality, their behavior featuring properties of both waves and particles.
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.
Matter waveMatter waves are a central part of the theory of quantum mechanics, being half of wave–particle duality. All matter exhibits wave-like behavior. For example, a beam of electrons can be diffracted just like a beam of light or a water wave. The concept that matter behaves like a wave was proposed by French physicist Louis de Broglie (dəˈbrɔɪ) in 1924, and so matter waves are also known as de Broglie waves.
Auger electron spectroscopyAuger electron spectroscopy (AES; pronounced oʒe in French) is a common analytical technique used specifically in the study of surfaces and, more generally, in the area of materials science. It is a form of electron spectroscopy that relies on the Auger effect, based on the analysis of energetic electrons emitted from an excited atom after a series of internal relaxation events. The Auger effect was discovered independently by both Lise Meitner and Pierre Auger in the 1920s.
Bloch's theoremIn condensed matter physics, Bloch's theorem states that solutions to the Schrödinger equation in a periodic potential can be expressed as plane waves modulated by periodic functions. The theorem is named after the physicist Felix Bloch, who discovered the theorem in 1929. Mathematically, they are written where is position, is the wave function, is a periodic function with the same periodicity as the crystal, the wave vector is the crystal momentum vector, is Euler's number, and is the imaginary unit.
