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.
Docking (molecular)In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for example, scoring functions. The associations between biologically relevant molecules such as proteins, peptides, nucleic acids, carbohydrates, and lipids play a central role in signal transduction.
Molecular orbital theoryIn chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under the influence of the atomic nuclei in the whole molecule. Quantum mechanics describes the spatial and energetic properties of electrons as molecular orbitals that surround two or more atoms in a molecule and contain valence electrons between atoms.
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.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Basis set (chemistry)In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals are expanded within the basis set as a linear combination of the basis functions , where the expansion coefficients are given by .
Precision and recallIn pattern recognition, information retrieval, object detection and classification (machine learning), precision and recall are performance metrics that apply to data retrieved from a collection, corpus or sample space. Precision (also called positive predictive value) is the fraction of relevant instances among the retrieved instances. Written as a formula:. Recall (also known as sensitivity) is the fraction of relevant instances that were retrieved. Written as a formula: . Both precision and recall are therefore based on relevance.
Accuracy and precisionAccuracy and precision are two measures of observational error. Accuracy is how close a given set of measurements (observations or readings) are to their true value, while precision is how close the measurements are to each other. In other words, precision is a description of random errors, a measure of statistical variability. Accuracy has two definitions: More commonly, it is a description of only systematic errors, a measure of statistical bias of a given measure of central tendency; low accuracy causes a difference between a result and a true value; ISO calls this trueness.
Molecular geometryMolecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that determine the position of each atom. Molecular geometry influences several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism and biological activity. The angles between bonds that an atom forms depend only weakly on the rest of molecule, i.
Error correction codeIn computing, telecommunication, information theory, and coding theory, forward error correction (FEC) or channel coding is a technique used for controlling errors in data transmission over unreliable or noisy communication channels. The central idea is that the sender encodes the message in a redundant way, most often by using an error correction code or error correcting code (ECC). The redundancy allows the receiver not only to detect errors that may occur anywhere in the message, but often to correct a limited number of errors.
Turbo codeIn information theory, turbo codes (originally in French Turbocodes) are a class of high-performance forward error correction (FEC) codes developed around 1990–91, but first published in 1993. They were the first practical codes to closely approach the maximum channel capacity or Shannon limit, a theoretical maximum for the code rate at which reliable communication is still possible given a specific noise level. Turbo codes are used in 3G/4G mobile communications (e.g.
Community buildingCommunity building is a field of practices directed toward the creation or enhancement of community among individuals within a regional area (such as a neighborhood) or with a common need or interest. It is often encompassed under the fields of community organizing, community organization, community work, and community development. A wide variety of practices can be utilized for community building, ranging from simple events like potlucks and small book clubs, to larger–scale efforts such as mass festivals and building construction projects that involve local participants rather than outside contractors.
Finite differenceA finite difference is a mathematical expression of the form f (x + b) − f (x + a). If a finite difference is divided by b − a, one gets a difference quotient. The approximation of derivatives by finite differences plays a central role in finite difference methods for the numerical solution of differential equations, especially boundary value problems. The difference operator, commonly denoted is the operator that maps a function f to the function defined by A difference equation is a functional equation that involves the finite difference operator in the same way as a differential equation involves derivatives.
Extended precisionExtended precision refers to floating-point number formats that provide greater precision than the basic floating-point formats. Extended precision formats support a basic format by minimizing roundoff and overflow errors in intermediate values of expressions on the base format. In contrast to extended precision, arbitrary-precision arithmetic refers to implementations of much larger numeric types (with a storage count that usually is not a power of two) using special software (or, rarely, hardware).
Low-density parity-check codeIn information theory, a low-density parity-check (LDPC) code is a linear error correcting code, a method of transmitting a message over a noisy transmission channel. An LDPC code is constructed using a sparse Tanner graph (subclass of the bipartite graph). LDPC codes are , which means that practical constructions exist that allow the noise threshold to be set very close to the theoretical maximum (the Shannon limit) for a symmetric memoryless channel.
Outline of communityThe following outline is provided as an overview of topics relating to community. A community is a group of people whose identity as a group lies in their interaction and sharing. Many factors may affect the identity of the participants and their degree of adhesion, such as intent, belief, resources, preferences, needs and risks.
Divided differencesIn mathematics, divided differences is an algorithm, historically used for computing tables of logarithms and trigonometric functions. Charles Babbage's difference engine, an early mechanical calculator, was designed to use this algorithm in its operation. Divided differences is a recursive division process. Given a sequence of data points , the method calculates the coefficients of the interpolation polynomial of these points in the Newton form.
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.
CommunityA community is a social unit (a group of living things) with commonality such as place, norms, religion, values, customs, or identity. Communities may share a sense of place situated in a given geographical area (e.g. a country, village, town, or neighbourhood) or in virtual space through communication platforms. Durable good relations that extend beyond immediate genealogical ties also define a sense of community, important to their identity, practice, and roles in social institutions such as family, home, work, government, society, or humanity at large.
Community organizingCommunity organizing is a process where people who live in proximity to each other or share some common problem come together into an organization that acts in their shared self-interest. Unlike those who promote more-consensual community building, community organizers generally assume that social change necessarily involves conflict and social struggle in order to generate collective power for the powerless. Community organizing has as a core goal the generation of durable power for an organization representing the community, allowing it to influence key decision-makers on a range of issues over time.
