Perturbation theory (quantum mechanics)In quantum mechanics, perturbation theory is a set of approximation schemes directly related to mathematical perturbation for describing a complicated quantum system in terms of a simpler one. The idea is to start with a simple system for which a mathematical solution is known, and add an additional "perturbing" Hamiltonian representing a weak disturbance to the system. If the disturbance is not too large, the various physical quantities associated with the perturbed system (e.g.
Particle acceleratorA particle accelerator is a machine that uses electromagnetic fields to propel charged particles to very high speeds and energies, and to contain them in well-defined beams. Large accelerators are used for fundamental research in particle physics. The largest accelerator currently active is the Large Hadron Collider (LHC) near Geneva, Switzerland, operated by the CERN. It is a collider accelerator, which can accelerate two beams of protons to an energy of 6.5 TeV and cause them to collide head-on, creating center-of-mass energies of 13 TeV.
Electron energy loss spectroscopyElectron energy loss spectroscopy (EELS) is a form of electron microscopy in which a material is exposed to a beam of electrons with a known, narrow range of kinetic energies. Some of the electrons will undergo inelastic scattering, which means that they lose energy and have their paths slightly and randomly deflected. The amount of energy loss can be measured via an electron spectrometer and interpreted in terms of what caused the energy loss.
AtomAn atom is a particle that consists of a nucleus of protons and neutrons surrounded by a cloud of electrons. The atom is the basic particle of the chemical elements, and the chemical elements are distinguished from each other by the number of protons that are in their atoms. For example, any atom that contains 11 protons is sodium, and any atom that contains 29 protons is copper. The number of neutrons defines the isotope of the element. Atoms are extremely small, typically around 100 picometers across.
FrequencyFrequency (symbol f) is the number of occurrences of a repeating event per unit of time. It is also occasionally referred to as temporal frequency for clarity and to distinguish it from spatial frequency. Frequency is measured in hertz (symbol Hz) which is equal to one event per second. Ordinary frequency is related to angular frequency (symbol ω, in radians per second) by a scaling factor of 2π. The period (symbol T) is the interval of time between events, so the period is the reciprocal of the frequency, f=1/T.
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.
Configuration interactionConfiguration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), interaction means the mixing (interaction) of different electronic configurations (states).
Relative atomic massRelative atomic mass (symbol: A_r; sometimes abbreviated RAM or r.a.m.), also known by the deprecated synonym atomic weight, is a dimensionless physical quantity defined as the ratio of the average mass of atoms of a chemical element in a given sample to the atomic mass constant. The atomic mass constant (symbol: m_u) is defined as being 1/12 of the mass of a carbon-12 atom. Since both quantities in the ratio are masses, the resulting value is dimensionless.
Mass–energy equivalenceIn physics, mass–energy equivalence is the relationship between mass and energy in a system's rest frame, where the two quantities differ only by a multiplicative constant and the units of measurement. The principle is described by the physicist Albert Einstein's formula: . In a reference frame where the system is moving, its relativistic energy and relativistic mass (instead of rest mass) obey the same formula. The formula defines the energy E of a particle in its rest frame as the product of mass (m) with the speed of light squared (c2).
NWChemNWChem is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).
