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.
Absorption spectroscopyAbsorption spectroscopy refers to spectroscopic techniques that measure the absorption of electromagnetic radiation, as a function of frequency or wavelength, due to its interaction with a sample. The sample absorbs energy, i.e., photons, from the radiating field. The intensity of the absorption varies as a function of frequency, and this variation is the absorption spectrum. Absorption spectroscopy is performed across the electromagnetic spectrum.
Optical spectrometerAn optical spectrometer (spectrophotometer, spectrograph or spectroscope) is an instrument used to measure properties of light over a specific portion of the electromagnetic spectrum, typically used in spectroscopic analysis to identify materials. The variable measured is most often the irradiance of the light but could also, for instance, be the polarization state. The independent variable is usually the wavelength of the light or a unit directly proportional to the photon energy, such as reciprocal centimeters or electron volts, which has a reciprocal relationship to wavelength.
SpectroscopySpectroscopy is the field of study that measures and interprets the electromagnetic spectra that result from the interaction between electromagnetic radiation and matter as a function of the wavelength or frequency of the radiation. Matter waves and acoustic waves can also be considered forms of radiative energy, and recently gravitational waves have been associated with a spectral signature in the context of the Laser Interferometer Gravitational-Wave Observatory (LIGO).
Atomic, molecular, and optical physicsAtomic, molecular, and optical physics (AMO) is the study of matter–matter and light–matter interactions, at the scale of one or a few atoms and energy scales around several electron volts. The three areas are closely interrelated. AMO theory includes classical, semi-classical and quantum treatments. Typically, the theory and applications of emission, absorption, scattering of electromagnetic radiation (light) from excited atoms and molecules, analysis of spectroscopy, generation of lasers and masers, and the optical properties of matter in general, fall into these categories.
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.
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.
Lagrangian (field theory)Lagrangian field theory is a formalism in classical field theory. It is the field-theoretic analogue of Lagrangian mechanics. Lagrangian mechanics is used to analyze the motion of a system of discrete particles each with a finite number of degrees of freedom. Lagrangian field theory applies to continua and fields, which have an infinite number of degrees of freedom.
Density matrixIn quantum mechanics, a density matrix (or density operator) is a matrix that describes the quantum state of a physical system. It allows for the calculation of the probabilities of the outcomes of any measurement performed upon this system, using the Born rule. It is a generalization of the more usual state vectors or wavefunctions: while those can only represent pure states, density matrices can also represent mixed states.
Conservation of energyIn physics and chemistry, the law of conservation of energy states that the total energy of an isolated system remains constant; it is said to be conserved over time. Energy can neither be created nor destroyed; rather, it can only be transformed or transferred from one form to another. For instance, chemical energy is converted to kinetic energy when a stick of dynamite explodes. If one adds up all forms of energy that were released in the explosion, such as the kinetic energy and potential energy of the pieces, as well as heat and sound, one will get the exact decrease of chemical energy in the combustion of the dynamite.
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.
MeasurementMeasurement is the quantification of attributes of an object or event, which can be used to compare with other objects or events. In other words, measurement is a process of determining how large or small a physical quantity is as compared to a basic reference quantity of the same kind. The scope and application of measurement are dependent on the context and discipline. In natural sciences and engineering, measurements do not apply to nominal properties of objects or events, which is consistent with the guidelines of the International vocabulary of metrology published by the International Bureau of Weights and Measures.
Electronic band structureIn solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.
Weak measurementIn quantum mechanics (and computation & information), weak measurements are a type of quantum measurement that results in an observer obtaining very little information about the system on average, but also disturbs the state very little. From Busch's theorem the system is necessarily disturbed by the measurement. In the literature weak measurements are also known as unsharp, fuzzy, dull, noisy, approximate, and gentle measurements. Additionally weak measurements are often confused with the distinct but related concept of the weak value.
Prospective cohort studyA prospective cohort study is a longitudinal cohort study that follows over time a group of similar individuals (cohorts) who differ with respect to certain factors under study, to determine how these factors affect rates of a certain outcome. For example, one might follow a cohort of middle-aged truck drivers who vary in terms of smoking habits, to test the hypothesis that the 20-year incidence rate of lung cancer will be highest among heavy smokers, followed by moderate smokers, and then nonsmokers.
Real-time computingReal-time computing (RTC) is the computer science term for hardware and software systems subject to a "real-time constraint", for example from event to system response. Real-time programs must guarantee response within specified time constraints, often referred to as "deadlines". Real-time responses are often understood to be in the order of milliseconds, and sometimes microseconds. A system not specified as operating in real time cannot usually guarantee a response within any timeframe, although typical or expected response times may be given.
Measurement in quantum mechanicsIn quantum physics, a measurement is the testing or manipulation of a physical system to yield a numerical result. A fundamental feature of quantum theory is that the predictions it makes are probabilistic. The procedure for finding a probability involves combining a quantum state, which mathematically describes a quantum system, with a mathematical representation of the measurement to be performed on that system. The formula for this calculation is known as the Born rule.
EnergyIn physics, energy () is the quantitative property that is transferred to a body or to a physical system, recognizable in the performance of work and in the form of heat and light. Energy is a conserved quantity—the law of conservation of energy states that energy can be converted in form, but not created or destroyed. The unit of measurement for energy in the International System of Units (SI) is the joule (J).
System of systemsSystem of systems is a collection of task-oriented or dedicated systems that pool their resources and capabilities together to create a new, more complex system which offers more functionality and performance than simply the sum of the constituent systems. Currently, systems of systems is a critical research discipline for which frames of reference, thought processes, quantitative analysis, tools, and design methods are incomplete. The methodology for defining, abstracting, modeling, and analyzing system of systems problems is typically referred to as system of systems engineering.
Unit of measurementA unit of measurement is a definite magnitude of a quantity, defined and adopted by convention or by law, that is used as a standard for measurement of the same kind of quantity. Any other quantity of that kind can be expressed as a multiple of the unit of measurement. For example, a length is a physical quantity. The metre (symbol m) is a unit of length that represents a definite predetermined length. For instance, when referencing "10 metres" (or 10 m), what is actually meant is 10 times the definite predetermined length called "metre".
