Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
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.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Magnetic momentIn electromagnetism, the magnetic moment is the magnetic strength and orientation of a magnet or other object that produces a magnetic field. Examples of objects that have magnetic moments include loops of electric current (such as electromagnets), permanent magnets, elementary particles (such as electrons), composite particles (such as protons and neutrons), various molecules, and many astronomical objects (such as many planets, some moons, stars, etc).
Nuclear magnetic resonanceNuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a frequency characteristic of the magnetic field at the nucleus. This process occurs near resonance, when the oscillation frequency matches the intrinsic frequency of the nuclei, which depends on the strength of the static magnetic field, the chemical environment, and the magnetic properties of the isotope involved; in practical applications with static magnetic fields up to ca.
Magnetic dipoleIn electromagnetism, a magnetic dipole is the limit of either a closed loop of electric current or a pair of poles as the size of the source is reduced to zero while keeping the magnetic moment constant. It is a magnetic analogue of the electric dipole, but the analogy is not perfect. In particular, a true magnetic monopole, the magnetic analogue of an electric charge, has never been observed in nature. However, magnetic monopole quasiparticles have been observed as emergent properties of certain condensed matter systems.
Nucleon magnetic momentThe nucleon magnetic moments are the intrinsic magnetic dipole moments of the proton and neutron, symbols μp and μn. The nucleus of an atom comprises protons and neutrons, both nucleons that behave as small magnets. Their magnetic strengths are measured by their magnetic moments. The nucleons interact with normal matter through either the nuclear force or their magnetic moments, with the charged proton also interacting by the Coulomb force. The proton's magnetic moment, surprisingly large, was directly measured in 1933 by Otto Stern team in University of Hamburg.
Magnetic domainA magnetic domain is a region within a magnetic material in which the magnetization is in a uniform direction. This means that the individual magnetic moments of the atoms are aligned with one another and they point in the same direction. When cooled below a temperature called the Curie temperature, the magnetization of a piece of ferromagnetic material spontaneously divides into many small regions called magnetic domains. The magnetization within each domain points in a uniform direction, but the magnetization of different domains may point in different directions.
Quantum computingA quantum computer is a computer that exploits quantum mechanical phenomena. At small scales, physical matter exhibits properties of both particles and waves, and quantum computing leverages this behavior, specifically quantum superposition and entanglement, using specialized hardware that supports the preparation and manipulation of quantum states. Classical physics cannot explain the operation of these quantum devices, and a scalable quantum computer could perform some calculations exponentially faster than any modern "classical" computer.
General relativityGeneral relativity, also known as the general theory of relativity and Einstein's theory of gravity, is the geometric theory of gravitation published by Albert Einstein in 1915 and is the current description of gravitation in modern physics. General relativity generalizes special relativity and refines Newton's law of universal gravitation, providing a unified description of gravity as a geometric property of space and time or four-dimensional spacetime.
Black holeA black hole is a region of spacetime where gravity is so strong that nothing, including light or other electromagnetic waves, has enough energy to escape it. The theory of general relativity predicts that a sufficiently compact mass can deform spacetime to form a black hole. The boundary of no escape is called the event horizon. Although it has a great effect on the fate and circumstances of an object crossing it, it has no locally detectable features according to general relativity.
WormholeA wormhole is a hypothetical structure connecting disparate points in spacetime, and is based on a special solution of the Einstein field equations. A wormhole can be visualized as a tunnel with two ends at separate points in spacetime (i.e., different locations, different points in time, or both). Wormholes are consistent with the general theory of relativity, but whether wormholes actually exist remains to be seen.
No-hair theoremThe no-hair theorem states that all stationary black hole solutions of the Einstein–Maxwell equations of gravitation and electromagnetism in general relativity can be completely characterized by only three independent externally observable classical parameters: mass, electric charge, and angular momentum.
GravitoelectromagnetismGravitoelectromagnetism, abbreviated GEM, refers to a set of formal analogies between the equations for electromagnetism and relativistic gravitation; specifically: between Maxwell's field equations and an approximation, valid under certain conditions, to the Einstein field equations for general relativity. Gravitomagnetism is a widely used term referring specifically to the kinetic effects of gravity, in analogy to the magnetic effects of moving electric charge.
Gravitational singularityA gravitational singularity, spacetime singularity or simply singularity is a condition in which gravity is predicted to be so intense that spacetime itself would break down catastrophically. As such, a singularity is by definition no longer part of the regular spacetime and cannot be determined by "where" or "when". Gravitational singularities exist at a junction between general relativity and quantum mechanics; therefore, the properties of the singularity cannot be described without an established theory of quantum gravity.
