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.
Type II supernovaA Type II supernova (plural: supernovae or supernovas) results from the rapid collapse and violent explosion of a massive star. A star must have at least eight times, but no more than 40 to 50 times, the mass of the Sun () to undergo this type of explosion. Type II supernovae are distinguished from other types of supernovae by the presence of hydrogen in their spectra. They are usually observed in the spiral arms of galaxies and in H II regions, but not in elliptical galaxies; those are generally composed of older, low-mass stars, with few of the young, very massive stars necessary to cause a supernova.
Doping (semiconductor)In semiconductor production, doping is the intentional introduction of impurities into an intrinsic semiconductor for the purpose of modulating its electrical, optical and structural properties. The doped material is referred to as an extrinsic semiconductor. Small numbers of dopant atoms can change the ability of a semiconductor to conduct electricity. When on the order of one dopant atom is added per 100 million atoms, the doping is said to be low or light.
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.
Star formationStar formation is the process by which dense regions within molecular clouds in interstellar space, sometimes referred to as "stellar nurseries" or "star-forming regions", collapse and form stars. As a branch of astronomy, star formation includes the study of the interstellar medium (ISM) and giant molecular clouds (GMC) as precursors to the star formation process, and the study of protostars and young stellar objects as its immediate products. It is closely related to planet formation, another branch of astronomy.
AlloyAn alloy is a mixture of chemical elements of which at least one is a metal. Unlike chemical compounds with metallic bases, an alloy will retain all the properties of a metal in the resulting material, such as electrical conductivity, ductility, opacity, and luster, but may have properties that differ from those of the pure metals, such as increased strength or hardness. In some cases, an alloy may reduce the overall cost of the material while preserving important properties.
Spartan (chemistry software)Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules.
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.
Galaxy formation and evolutionThe study of galaxy formation and evolution is concerned with the processes that formed a heterogeneous universe from a homogeneous beginning, the formation of the first galaxies, the way galaxies change over time, and the processes that have generated the variety of structures observed in nearby galaxies. Galaxy formation is hypothesized to occur from structure formation theories, as a result of tiny quantum fluctuations in the aftermath of the Big Bang.
Lattice energyIn chemistry, the lattice energy is the energy change upon formation of one mole of a crystalline ionic compound from its constituent ions, which are assumed to initially be in the gaseous state. It is a measure of the cohesive forces that bind ionic solids. The size of the lattice energy is connected to many other physical properties including solubility, hardness, and volatility. Since it generally cannot be measured directly, the lattice energy is usually deduced from experimental data via the Born–Haber cycle.
ZincZinc is a chemical element with the symbol Zn and atomic number 30. Zinc is a slightly brittle metal at room temperature and has a shiny-greyish appearance when oxidation is removed. It is the first element in group 12 (IIB) of the periodic table. In some respects, zinc is chemically similar to magnesium: both elements exhibit only one normal oxidation state (+2), and the Zn2+ and Mg2+ ions are of similar size. Zinc is the 24th most abundant element in Earth's crust and has five stable isotopes.
MetallicityIn astronomy, metallicity is the abundance of elements present in an object that are heavier than hydrogen and helium. Most of the normal currently detectable (i.e. non-dark) matter in the universe is either hydrogen or helium, and astronomers use the word "metals" as a convenient short term for "all elements except hydrogen and helium". This word-use is distinct from the conventional chemical or physical definition of a metal as an electrically conducting solid.
SupernovaA supernova (: supernovae or supernovas) is a powerful and luminous explosion of a star. A supernova occurs during the last evolutionary stages of a massive star or when a white dwarf is triggered into runaway nuclear fusion. The original object, called the progenitor, either collapses to a neutron star or black hole, or is completely destroyed to form a diffuse nebula. The peak optical luminosity of a supernova can be comparable to that of an entire galaxy before fading over several weeks or months.
Dominant (music)In music, the dominant is the fifth scale degree () of the diatonic scale. It is called the dominant because it is second in importance to the first scale degree, the tonic. In the movable do solfège system, the dominant note is sung as "So(l)". The triad built on the dominant note is called the dominant chord. This chord is said to have dominant function, which means that it creates an instability that requires the tonic for resolution. Dominant triads, seventh chords, and ninth chords typically have dominant function.
HydrideIn chemistry, a hydride is formally the anion of hydrogen (H−), a hydrogen atom with two electrons. The term is applied loosely. At one extreme, all compounds containing covalently bound H atoms are called hydrides: water (H2O) is a hydride of oxygen, ammonia is a hydride of nitrogen, etc. For inorganic chemists, hydrides refer to compounds and ions in which hydrogen is covalently attached to a less electronegative element. In such cases, the H centre has nucleophilic character, which contrasts with the protic character of acids.
Sonata formSonata form (also sonata-allegro form or first movement form) is a musical structure generally consisting of three main sections: an exposition, a development, and a recapitulation. It has been used widely since the middle of the 18th century (the early Classical period). While it is typically used in the first movement of multi-movement pieces, it is sometimes used in subsequent movements as well—particularly the final movement.
Bond energyIn chemistry, bond energy (BE), also called the mean bond enthalpy or average bond enthalpy is a measure of bond strength in a chemical bond. IUPAC defines bond energy as the average value of the gas-phase bond-dissociation energy (usually at a temperature of 298.15 K) for all bonds of the same type within the same chemical species. The bond dissociation energy (enthalpy) is also referred to as bond disruption energy, bond energy, bond strength, or binding energy (abbreviation: BDE, BE, or D).
Standard enthalpy of formationIn chemistry and thermodynamics, the standard enthalpy of formation or standard heat of formation of a compound is the change of enthalpy during the formation of 1 mole of the substance from its constituent elements in their reference state, with all substances in their standard states. The standard pressure value p^⦵ = 10^5 Pa (= 100 kPa = 1 bar) is recommended by IUPAC, although prior to 1982 the value 1.00 atm (101.325 kPa) was used. There is no standard temperature. Its symbol is Δ_fH^⦵.
Zinc oxideZinc oxide is an inorganic compound with the formula ZnO. It is a white powder that is insoluble in water. ZnO is used as an additive in numerous materials and products including cosmetics, food supplements, rubbers, plastics, ceramics, glass, cement, lubricants, paints, sunscreens, ointments, adhesives, sealants, pigments, foods, batteries, ferrites, fire retardants, semi conductors, and first-aid tapes. Although it occurs naturally as the mineral zincite, most zinc oxide is produced synthetically.
Atomic electron transitionIn atomic physics and chemistry, an atomic electron transition (also called an electronic (de-)excitation, atomic transition, or quantum jump) is a change (or jump) of an electron from one energy level to another within an atom or artificial atom. It appears discontinuous as the electron "jumps" from one quantized energy level to another, typically in a few nanoseconds or less. Electron transitions cause the emission or absorption of electromagnetic radiation in the form of quantized units called photons.
