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.
Transfer operatorIn mathematics, the transfer operator encodes information about an iterated map and is frequently used to study the behavior of dynamical systems, statistical mechanics, quantum chaos and fractals. In all usual cases, the largest eigenvalue is 1, and the corresponding eigenvector is the invariant measure of the system. The transfer operator is sometimes called the Ruelle operator, after David Ruelle, or the Perron–Frobenius operator or Ruelle–Perron–Frobenius operator, in reference to the applicability of the Perron–Frobenius theorem to the determination of the eigenvalues of the operator.
Molecular orbitalIn chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.
QuasiparticleIn physics, quasiparticles and collective excitations are closely related phenomena arising when a microscopically complicated system such as a solid behaves as if it contained different weakly interacting particles in vacuum. For example, as an electron travels through a semiconductor, its motion is disturbed in a complex way by its interactions with other electrons and with atomic nuclei. The electron behaves as though it has a different effective mass travelling unperturbed in vacuum.
Band gapIn solid-state physics and solid-state chemistry, a band gap, also called a bandgap or energy gap, is an energy range in a solid where no electronic states exist. In graphs of the electronic band structure of solids, the band gap refers to the energy difference (often expressed in electronvolts) between the top of the valence band and the bottom of the conduction band in insulators and semiconductors. It is the energy required to promote an electron from the valence band to the conduction band.
Dynamical systemIn mathematics, a dynamical system is a system in which a function describes the time dependence of a point in an ambient space, such as in a parametric curve. Examples include the mathematical models that describe the swinging of a clock pendulum, the flow of water in a pipe, the random motion of particles in the air, and the number of fish each springtime in a lake. The most general definition unifies several concepts in mathematics such as ordinary differential equations and ergodic theory by allowing different choices of the space and how time is measured.
Debye modelIn thermodynamics and solid-state physics, the Debye model is a method developed by Peter Debye in 1912 for estimating the phonon contribution to the specific heat (Heat capacity) in a solid. It treats the vibrations of the atomic lattice (heat) as phonons in a box, in contrast to the Einstein photoelectron model, which treats the solid as many individual, non-interacting quantum harmonic oscillators. The Debye model correctly predicts the low-temperature dependence of the heat capacity of solids, which is proportional to – the Debye T 3 law.
Schrödinger equationThe Schrödinger equation is a linear partial differential equation that governs the wave function of a quantum-mechanical system. Its discovery was a significant landmark in the development of quantum mechanics. The equation is named after Erwin Schrödinger, who postulated the equation in 1925 and published it in 1926, forming the basis for the work that resulted in his Nobel Prize in Physics in 1933. Conceptually, the Schrödinger equation is the quantum counterpart of Newton's second law in classical mechanics.
Periodic pointIn mathematics, in the study of iterated functions and dynamical systems, a periodic point of a function is a point which the system returns to after a certain number of function iterations or a certain amount of time. Given a mapping f from a set X into itself, a point x in X is called periodic point if there exists an n so that where f_n is the nth iterate of f. The smallest positive integer n satisfying the above is called the prime period or least period of the point x.
John von NeumannJohn von Neumann (vɒn_ˈnɔɪmən ; Neumann János Lajos ˈnɒjmɒn ˈjaːnoʃ ˈlɒjoʃ; December 28, 1903 – February 8, 1957) was a Hungarian-American mathematician, physicist, computer scientist, engineer and polymath. He was regarded as having perhaps the widest coverage of any mathematician of his time and was said to have been "the last representative of the great mathematicians who were equally at home in both pure and applied mathematics". He integrated pure and applied sciences.
