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.
Excited stateIn quantum mechanics, an excited state of a system (such as an atom, molecule or nucleus) is any quantum state of the system that has a higher energy than the ground state (that is, more energy than the absolute minimum). Excitation refers to an increase in energy level above a chosen starting point, usually the ground state, but sometimes an already excited state. The temperature of a group of particles is indicative of the level of excitation (with the notable exception of systems that exhibit negative temperature).
Stationary stateA stationary state is a quantum state with all observables independent of time. It is an eigenvector of the energy operator (instead of a quantum superposition of different energies). It is also called energy eigenvector, energy eigenstate, energy eigenfunction, or energy eigenket. It is very similar to the concept of atomic orbital and molecular orbital in chemistry, with some slight differences explained below. A stationary state is called stationary because the system remains in the same state as time elapses, in every observable way.
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.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Electron configurationIn atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. For example, the electron configuration of the neon atom is 1s2 2s2 2p6, meaning that the 1s, 2s and 2p subshells are occupied by 2, 2 and 6 electrons respectively. Electronic configurations describe each electron as moving independently in an orbital, in an average field created by all other orbitals.
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.
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.
Electronic componentAn electronic component is any basic discrete electronic device or physical entity part of an electronic system used to affect electrons or their associated fields. Electronic components are mostly industrial products, available in a singular form and are not to be confused with electrical elements, which are conceptual abstractions representing idealized electronic components and elements. Electronic components have a number of electrical terminals or leads.
Electronic engineeringElectronic engineering is a sub-discipline of electrical engineering which emerged in the early 20th century and is distinguished by the additional use of active components such as semiconductor devices to amplify and control electric current flow. Previously electrical engineering only used passive devices such as mechanical switches, resistors, inductors, and capacitors. It covers fields such as: analog electronics, digital electronics, consumer electronics, embedded systems and power electronics.
DipoleIn physics, a dipole () is an electromagnetic phenomenon which occurs in two ways: An electric dipole deals with the separation of the positive and negative electric charges found in any electromagnetic system. A simple example of this system is a pair of charges of equal magnitude but opposite sign separated by some typically small distance. (A permanent electric dipole is called an electret.) A magnetic dipole is the closed circulation of an electric current system. A simple example is a single loop of wire with constant current through it.
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.
Electric dipole momentThe electric dipole moment is a measure of the separation of positive and negative electrical charges within a system, that is, a measure of the system's overall polarity. The SI unit for electric dipole moment is the coulomb-meter (C⋅m). The debye (D) is another unit of measurement used in atomic physics and chemistry. Theoretically, an electric dipole is defined by the first-order term of the multipole expansion; it consists of two equal and opposite charges that are infinitesimally close together, although real dipoles have separated charge.
Virtual particleA virtual particle is a theoretical transient particle that exhibits some of the characteristics of an ordinary particle, while having its existence limited by the uncertainty principle. The concept of virtual particles arises in the perturbation theory of quantum field theory where interactions between ordinary particles are described in terms of exchanges of virtual particles. A process involving virtual particles can be described by a schematic representation known as a Feynman diagram, in which virtual particles are represented by internal lines.
Electron magnetic momentIn atomic physics, the electron magnetic moment, or more specifically the electron magnetic dipole moment, is the magnetic moment of an electron resulting from its intrinsic properties of spin and electric charge. The value of the electron magnetic moment (symbol μe) is In units of the Bohr magneton (μB), it is -1.00115965218059μB, a value that was measured with a relative accuracy of 1.3e-13. The electron is a charged particle with charge −e, where e is the unit of elementary charge.
Electron captureElectron capture (K-electron capture, also K-capture, or L-electron capture, L-capture) is a process in which the proton-rich nucleus of an electrically neutral atom absorbs an inner atomic electron, usually from the K or L electron shells. This process thereby changes a nuclear proton to a neutron and simultaneously causes the emission of an electron neutrino. Proton + Electron → Neutron + Electron Neutrino or when written as a nuclear reaction equation, ^{0}{-1}e + ^{1}{1}p -> ^{1}{0}n + ^{0}{0} ν Since this single emitted neutrino carries the entire decay energy, it has this single characteristic energy.
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.
Scientific methodThe scientific method is an empirical method for acquiring knowledge that has characterized the development of science since at least the 17th century (with notable practitioners in previous centuries; see the article history of scientific method for additional detail.) It involves careful observation, applying rigorous skepticism about what is observed, given that cognitive assumptions can distort how one interprets the observation.
Dielectric lossIn electrical engineering, dielectric loss quantifies a dielectric material's inherent dissipation of electromagnetic energy (e.g. heat). It can be parameterized in terms of either the loss angle δ or the corresponding loss tangent tan(δ). Both refer to the phasor in the complex plane whose real and imaginary parts are the resistive (lossy) component of an electromagnetic field and its reactive (lossless) counterpart.
ExcitonAn exciton is a bound state of an electron and an electron hole which are attracted to each other by the electrostatic Coulomb force. It is an electrically neutral quasiparticle that exists in insulators, semiconductors and some liquids. The exciton is regarded as an elementary excitation of condensed matter that can transport energy without transporting net electric charge. An exciton can form when a material absorbs a photon of higher energy than its bandgap. This excites an electron from the valence band into the conduction band.
