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.
Noble metalA noble metal is ordinarily regarded as a metallic chemical element that is generally resistant to corrosion and is usually found in nature in its raw form. Gold, platinum, and the other platinum group metals (ruthenium, rhodium, palladium, osmium, iridium) are most often so classified. Silver, copper and mercury are sometimes included as noble metals, however less often as each of these usually occurs in nature combined with sulfur. In more specialized fields of study and applications the number of elements counted as noble metals can be smaller or larger.
Noble gasThe noble gases (historically also the inert gases; sometimes referred to as aerogens) make up a class of chemical elements with similar properties; under standard conditions, they are all odorless, colorless, monatomic gases with very low chemical reactivity. The six naturally occurring noble gases are helium (He), neon (Ne), argon (Ar), krypton (Kr), xenon (Xe), and the radioactive radon (Rn). Oganesson (Og) is a synthetically produced highly radioactive element.
Transition metalIn chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded. The lanthanide and actinide elements (the f-block) are called inner transition metals and are sometimes considered to be transition metals as well. Since they are metals, they are lustrous and have good electrical and thermal conductivity.
Post-transition metalThe metallic elements in the periodic table located between the transition metals to their left and the chemically weak nonmetallic metalloids to their right have received many names in the literature, such as post-transition metals, poor metals, other metals, p-block metals and chemically weak metals. The most common name, post-transition metals, is generally used in this article. Physically, these metals are soft (or brittle), have poor mechanical strength, and usually have melting points lower than those of the transition metals.
MetalA metal (from Ancient Greek μέταλλον métallon 'mine, quarry, metal') is a material that, when freshly prepared, polished, or fractured, shows a lustrous appearance, and conducts electricity and heat relatively well. Metals are typically ductile (can be drawn into wires) and malleable (they can be hammered into thin sheets). These properties are the result of the metallic bond between the atoms or molecules of the metal. A metal may be a chemical element such as iron; an alloy such as stainless steel; or a molecular compound such as polymeric sulfur nitride.
Noble gas compoundIn chemistry, noble gas compounds are chemical compounds that include an element from the noble gases, group 18 of the periodic table. Although the noble gases are generally unreactive elements, many such compounds have been observed, particularly involving the element xenon. From the standpoint of chemistry, the noble gases may be divided into two groups: the relatively reactive krypton (ionisation energy 14.0 eV), xenon (12.1 eV), and radon (10.7 eV) on one side, and the very unreactive argon (15.
Coinage metalsThe coinage metals comprise, at a minimum, those metallic chemical elements which have historically been used as components in alloys used to mint coins. The term is not perfectly defined, however, since a number of metals have been used to make "demonstration coins" which have never been used to make monetized coins for any nation-state, but could be. Some of these elements would make excellent coins in theory (for example, zirconium), but their status as coin metals is not clear.
Free electron modelIn solid-state physics, the free electron model is a quantum mechanical model for the behaviour of charge carriers in a metallic solid. It was developed in 1927, principally by Arnold Sommerfeld, who combined the classical Drude model with quantum mechanical Fermi–Dirac statistics and hence it is also known as the Drude–Sommerfeld model.
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.
Atomic radiusThe atomic radius of a chemical element is a measure of the size of its atom, usually the mean or typical distance from the center of the nucleus to the outermost isolated electron. Since the boundary is not a well-defined physical entity, there are various non-equivalent definitions of atomic radius. Four widely used definitions of atomic radius are: Van der Waals radius, ionic radius, metallic radius and covalent radius.
Metallic bondingMetallic bonding is a type of chemical bonding that arises from the electrostatic attractive force between conduction electrons (in the form of an electron cloud of delocalized electrons) and positively charged metal ions. It may be described as the sharing of free electrons among a structure of positively charged ions (cations). Metallic bonding accounts for many physical properties of metals, such as strength, ductility, thermal and electrical resistivity and conductivity, opacity, and luster.
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.
Periodic systems of small moleculesPeriodic systems of molecules are charts of molecules similar to the periodic table of the elements. Construction of such charts was initiated in the early 20th century and is still ongoing. It is commonly believed that the periodic law, represented by the periodic chart, is echoed in the behavior of molecules, at least small molecules. For instance, if one replaces any one of the atoms in a triatomic molecule with a rare gas atom, there will be a drastic change in the molecule’s properties.
M-theoryM-theory is a theory in physics that unifies all consistent versions of superstring theory. Edward Witten first conjectured the existence of such a theory at a string theory conference at the University of Southern California in 1995 (M-Theory - Edward Witten (1995)). Witten's announcement initiated a flurry of research activity known as the second superstring revolution. Prior to Witten's announcement, string theorists had identified five versions of superstring theory.
TheoryA theory is a rational type of abstract thinking about a phenomenon, or the results of such thinking. The process of contemplative and rational thinking is often associated with such processes as observational study or research. Theories may be scientific, belong to a non-scientific discipline, or no discipline at all. Depending on the context, a theory's assertions might, for example, include generalized explanations of how nature works. The word has its roots in ancient Greek, but in modern use it has taken on several related meanings.
MoleculeA molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and molecule is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.
String theoryIn physics, string theory is a theoretical framework in which the point-like particles of particle physics are replaced by one-dimensional objects called strings. String theory describes how these strings propagate through space and interact with each other. On distance scales larger than the string scale, a string looks just like an ordinary particle, with its mass, charge, and other properties determined by the vibrational state of the string.
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.
Mathematical formulation of quantum mechanicsThe mathematical formulations of quantum mechanics are those mathematical formalisms that permit a rigorous description of quantum mechanics. This mathematical formalism uses mainly a part of functional analysis, especially Hilbert spaces, which are a kind of linear space. Such are distinguished from mathematical formalisms for physics theories developed prior to the early 1900s by the use of abstract mathematical structures, such as infinite-dimensional Hilbert spaces (L2 space mainly), and operators on these spaces.
