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.
Discrete Fourier transformIn mathematics, the discrete Fourier transform (DFT) converts a finite sequence of equally-spaced samples of a function into a same-length sequence of equally-spaced samples of the discrete-time Fourier transform (DTFT), which is a complex-valued function of frequency. The interval at which the DTFT is sampled is the reciprocal of the duration of the input sequence. An inverse DFT (IDFT) is a Fourier series, using the DTFT samples as coefficients of complex sinusoids at the corresponding DTFT frequencies.
Spectral leakageThe Fourier transform of a function of time, s(t), is a complex-valued function of frequency, S(f), often referred to as a frequency spectrum. Any linear time-invariant operation on s(t) produces a new spectrum of the form H(f)•S(f), which changes the relative magnitudes and/or angles (phase) of the non-zero values of S(f). Any other type of operation creates new frequency components that may be referred to as spectral leakage in the broadest sense. Sampling, for instance, produces leakage, which we call aliases of the original spectral component.
Fourier analysisIn mathematics, Fourier analysis (ˈfʊrieɪ,_-iər) is the study of the way general functions may be represented or approximated by sums of simpler trigonometric functions. Fourier analysis grew from the study of Fourier series, and is named after Joseph Fourier, who showed that representing a function as a sum of trigonometric functions greatly simplifies the study of heat transfer. The subject of Fourier analysis encompasses a vast spectrum of mathematics.
Discrete-time Fourier transformIn mathematics, the discrete-time Fourier transform (DTFT), also called the finite Fourier transform, is a form of Fourier analysis that is applicable to a sequence of values. The DTFT is often used to analyze samples of a continuous function. The term discrete-time refers to the fact that the transform operates on discrete data, often samples whose interval has units of time. From uniformly spaced samples it produces a function of frequency that is a periodic summation of the continuous Fourier transform of the original continuous function.
Discrete Fourier transform over a ringIn mathematics, the discrete Fourier transform over a ring generalizes the discrete Fourier transform (DFT), of a function whose values are commonly complex numbers, over an arbitrary ring. Let R be any ring, let be an integer, and let be a principal nth root of unity, defined by: The discrete Fourier transform maps an n-tuple of elements of R to another n-tuple of elements of R according to the following formula: By convention, the tuple is said to be in the time domain and the index j is called time.
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.
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.
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.
TimeTime is the continued sequence of existence and events that occurs in an apparently irreversible succession from the past, through the present, into the future. It is a component quantity of various measurements used to sequence events, to compare the duration of events or the intervals between them, and to quantify rates of change of quantities in material reality or in the conscious experience. Time is often referred to as a fourth dimension, along with three spatial dimensions.
PhononIn physics, a phonon is a collective excitation in a periodic, elastic arrangement of atoms or molecules in condensed matter, specifically in solids and some liquids. A type of quasiparticle, a phonon is an excited state in the quantum mechanical quantization of the modes of vibrations for elastic structures of interacting particles. Phonons can be thought of as quantized sound waves, similar to photons as quantized light waves. However, photons are fundamental particles that can be individually detected, whereas phonons, being quasiparticles, are an emergent phenomenon.
Charge-coupled deviceA charge-coupled device (CCD) is an integrated circuit containing an array of linked, or coupled, capacitors. Under the control of an external circuit, each capacitor can transfer its electric charge to a neighboring capacitor. CCD sensors are a major technology used in digital imaging. In a CCD , pixels are represented by p-doped metal–oxide–semiconductor (MOS) capacitors.
UltravioletUltraviolet (UV) is a form of electromagnetic radiation with wavelength shorter than that of visible light, but longer than X-rays. UV radiation is present in sunlight, and constitutes about 10% of the total electromagnetic radiation output from the Sun. It is also produced by electric arcs; Cherenkov radiation; and specialized lights; such as mercury-vapor lamps, tanning lamps, and black lights. Although long-wavelength ultraviolet is not considered an ionizing radiation because its photons lack the energy to ionize atoms, it can cause chemical reactions and causes many substances to glow or fluoresce.
Coherent stateIn physics, specifically in quantum mechanics, a coherent state is the specific quantum state of the quantum harmonic oscillator, often described as a state which has dynamics most closely resembling the oscillatory behavior of a classical harmonic oscillator. It was the first example of quantum dynamics when Erwin Schrödinger derived it in 1926, while searching for solutions of the Schrödinger equation that satisfy the correspondence principle.
Measurement uncertaintyIn metrology, measurement uncertainty is the expression of the statistical dispersion of the values attributed to a measured quantity. All measurements are subject to uncertainty and a measurement result is complete only when it is accompanied by a statement of the associated uncertainty, such as the standard deviation. By international agreement, this uncertainty has a probabilistic basis and reflects incomplete knowledge of the quantity value. It is a non-negative parameter.
Atomic orbitalIn atomic theory and quantum mechanics, an atomic orbital (ˈɔːrbɪtəl) is a function describing the location and wave-like behavior of an electron in an atom. This function can be used to calculate the probability of finding any electron of an atom in any specific region around the atom's nucleus. The term atomic orbital may also refer to the physical region or space where the electron can be calculated to be present, as predicted by the particular mathematical form of the orbital.
Atomic nucleusThe atomic nucleus is the small, dense region consisting of protons and neutrons at the center of an atom, discovered in 1911 by Ernest Rutherford based on the 1909 Geiger–Marsden gold foil experiment. After the discovery of the neutron in 1932, models for a nucleus composed of protons and neutrons were quickly developed by Dmitri Ivanenko and Werner Heisenberg. An atom is composed of a positively charged nucleus, with a cloud of negatively charged electrons surrounding it, bound together by electrostatic force.
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.
Terrestrial TimeTerrestrial Time (TT) is a modern astronomical time standard defined by the International Astronomical Union, primarily for time-measurements of astronomical observations made from the surface of Earth. For example, the Astronomical Almanac uses TT for its tables of positions (ephemerides) of the Sun, Moon and planets as seen from Earth. In this role, TT continues Terrestrial Dynamical Time (TDT or TD), which succeeded ephemeris time (ET). TT shares the original purpose for which ET was designed, to be free of the irregularities in the rotation of Earth.
