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.
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.
Fast Fourier transformA fast Fourier transform (FFT) is an algorithm that computes the discrete Fourier transform (DFT) of a sequence, or its inverse (IDFT). Fourier analysis converts a signal from its original domain (often time or space) to a representation in the frequency domain and vice versa. The DFT is obtained by decomposing a sequence of values into components of different frequencies. This operation is useful in many fields, but computing it directly from the definition is often too slow to be practical.
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.
Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
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.
DislocationIn materials science, a dislocation or Taylor's dislocation is a linear crystallographic defect or irregularity within a crystal structure that contains an abrupt change in the arrangement of atoms. The movement of dislocations allow atoms to slide over each other at low stress levels and is known as glide or slip. The crystalline order is restored on either side of a glide dislocation but the atoms on one side have moved by one position. The crystalline order is not fully restored with a partial dislocation.
Multidimensional transformIn mathematical analysis and applications, multidimensional transforms are used to analyze the frequency content of signals in a domain of two or more dimensions. One of the more popular multidimensional transforms is the Fourier transform, which converts a signal from a time/space domain representation to a frequency domain representation. The discrete-domain multidimensional Fourier transform (FT) can be computed as follows: where F stands for the multidimensional Fourier transform, m stands for multidimensional dimension.
Pyramid (geometry)In geometry, a pyramid () is a polyhedron formed by connecting a polygonal base and a point, called the apex. Each base edge and apex form a triangle, called a lateral face. It is a conic solid with polygonal base. A pyramid with an n-sided base has n + 1 vertices, n + 1 faces, and 2n edges. All pyramids are self-dual. A right pyramid has its apex directly above the centroid of its base. Nonright pyramids are called oblique pyramids. A regular pyramid has a regular polygon base and is usually implied to be a right pyramid.
5-cellIn geometry, the 5-cell is the convex 4-polytope with Schläfli symbol {3,3,3}. It is a 5-vertex four-dimensional object bounded by five tetrahedral cells. It is also known as a C5, pentachoron, pentatope, pentahedroid, or tetrahedral pyramid. It is the 4-simplex (Coxeter's polytope), the simplest possible convex 4-polytope, and is analogous to the tetrahedron in three dimensions and the triangle in two dimensions. The 5-cell is a 4-dimensional pyramid with a tetrahedral base and four tetrahedral sides.
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.
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.
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.
600-cellIn geometry, the 600-cell is the convex regular 4-polytope (four-dimensional analogue of a Platonic solid) with Schläfli symbol {3,3,5}. It is also known as the C600, hexacosichoron and hexacosihedroid. It is also called a tetraplex (abbreviated from "tetrahedral complex") and a polytetrahedron, being bounded by tetrahedral cells. The 600-cell's boundary is composed of 600 tetrahedral cells with 20 meeting at each vertex. Together they form 1200 triangular faces, 720 edges, and 120 vertices.
Cross slipIn materials science, cross slip is the process by which a screw dislocation moves from one slip plane to another due to local stresses. It allows non-planar movement of screw dislocations. Non-planar movement of edge dislocations is achieved through climb. Since the Burgers vector of a perfect screw dislocation is parallel to the dislocation line, it has an infinite number of possible slip planes (planes containing the dislocation line and the Burgers vector), unlike an edge or mixed dislocation, which has a unique slip plane.
16-cellIn geometry, the 16-cell is the regular convex 4-polytope (four-dimensional analogue of a Platonic solid) with Schläfli symbol {3,3,4}. It is one of the six regular convex 4-polytopes first described by the Swiss mathematician Ludwig Schläfli in the mid-19th century. It is also called C16, hexadecachoron, or hexdecahedroid . It is a part of an infinite family of polytopes, called cross-polytopes or orthoplexes, and is analogous to the octahedron in three dimensions. It is Coxeter's polytope.
Burgers vectorIn materials science, the Burgers vector, named after Dutch physicist Jan Burgers, is a vector, often denoted as b, that represents the magnitude and direction of the lattice distortion resulting from a dislocation in a crystal lattice. The vector's magnitude and direction is best understood when the dislocation-bearing crystal structure is first visualized without the dislocation, that is, the perfect crystal structure.
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.
Slip (materials science)In materials science, slip is the large displacement of one part of a crystal relative to another part along crystallographic planes and directions. Slip occurs by the passage of dislocations on close/packed planes, which are planes containing the greatest number of atoms per area and in close-packed directions (most atoms per length). Close-packed planes are known as slip or glide planes. A slip system describes the set of symmetrically identical slip planes and associated family of slip directions for which dislocation motion can easily occur and lead to plastic deformation.
