Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
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.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Quantum computingA quantum computer is a computer that exploits quantum mechanical phenomena. At small scales, physical matter exhibits properties of both particles and waves, and quantum computing leverages this behavior, specifically quantum superposition and entanglement, using specialized hardware that supports the preparation and manipulation of quantum states. Classical physics cannot explain the operation of these quantum devices, and a scalable quantum computer could perform some calculations exponentially faster than any modern "classical" computer.
Type systemIn computer programming, a type system is a logical system comprising a set of rules that assigns a property called a type (for example, integer, floating point, string) to every "term" (a word, phrase, or other set of symbols). Usually the terms are various constructs of a computer program, such as variables, expressions, functions, or modules. A type system dictates the operations that can be performed on a term. For variables, the type system determines the allowed values of that term.
ToolA tool is an object that can extend an individual's ability to modify features of the surrounding environment or help them accomplish a particular task. Although many animals use simple tools, only human beings, whose use of stone tools dates back hundreds of millennia, have been observed using tools to make other tools. Early human tools, made of such materials as stone, bone, and wood, were used for the preparation of food, hunting, the manufacture of weapons, and the working of materials to produce clothing and useful artifacts and crafts such as pottery, along with the construction of housing, businesses, infrastructure, and transportation.
Type theoryIn mathematics, logic, and computer science, a type theory is the formal presentation of a specific type system, and in general, type theory is the academic study of type systems. Some type theories serve as alternatives to set theory as a foundation of mathematics. Two influential type theories that were proposed as foundations are Alonzo Church's typed λ-calculus and Per Martin-Löf's intuitionistic type theory. Most computerized proof-writing systems use a type theory for their foundation, a common one is Thierry Coquand's Calculus of Inductive Constructions.
File systemIn computing, a file system or filesystem (often abbreviated to fs) is a method and data structure that the operating system uses to control how data is stored and retrieved. Without a file system, data placed in a storage medium would be one large body of data with no way to tell where one piece of data stopped and the next began, or where any piece of data was located when it was time to retrieve it. By separating the data into pieces and giving each piece a name, the data are easily isolated and identified.
Type safetyIn computer science, type safety and type soundness are the extent to which a programming language discourages or prevents type errors. Type safety is sometimes alternatively considered to be a property of facilities of a computer language; that is, some facilities are type-safe and their usage will not result in type errors, while other facilities in the same language may be type-unsafe and a program using them may encounter type errors.
Text fileA text file (sometimes spelled textfile; an old alternative name is flatfile) is a kind of that is structured as a sequence of of electronic text. A text file exists stored as data within a . In operating systems such as CP/M and MS-DOS, where the operating system does not keep track of the file size in bytes, the end of a text file is denoted by placing one or more special characters, known as an (EOF) marker, as padding after the last line in a text file.
Garden toolA garden tool is any one of many tools made for gardening and landscaping, which overlap with the range of tools made for agriculture and horticulture. Garden tools can be divided into hand tools and power tools. Hand tool Today's garden tools originated with the earliest agricultural implements used by humans. Examples include the hatchet, axe, sickle, scythe, pitchfork, spade, shovel, trowel, hoe, fork, and rake. In some places, the machete is common. The earliest tools were made variously of wood, flint, metal, tin, and bone.
Computer fileIn computing, a computer file is a resource for recording data on a computer storage device, primarily identified by its . Just as words can be written on paper, so can data be written to a computer file. Files can be shared with and transferred between computers and mobile devices via removable media, networks, or the Internet. Different are designed for different purposes. A file may be designed to store an , a written message, a video, a program, or any wide variety of other kinds of data.
Hand toolA hand tool is any tool that is powered by hand rather than a motor. Categories of hand tools include wrenches, pliers, cutters, , striking tools, struck or hammered tools, screwdrivers, vises, clamps, snips, hacksaws, drills, and knives. Outdoor tools such as garden forks, pruning shears, and rakes are additional forms of hand tools. Portable power tools are not hand tools. Hand tools have been used by humans since the Stone Age when stone tools were used for hammering and cutting.
Type inferenceType inference refers to the automatic detection of the type of an expression in a formal language. These include programming languages and mathematical type systems, but also natural languages in some branches of computer science and linguistics. Types in a most general view can be associated to a designated use suggesting and restricting the activities possible for an object of that type. Many nouns in language specify such uses. For instance, the word leash indicates a different use than the word line.
Data typeIn computer science and computer programming, a data type (or simply type) is a collection or grouping of data values, usually specified by a set of possible values, a set of allowed operations on these values, and/or a representation of these values as machine types. A data type specification in a program constrains the possible values that an expression, such as a variable or a function call, might take. On literal data, it tells the compiler or interpreter how the programmer intends to use the data.
File managerA file manager or file browser is a computer program that provides a user interface to manage and folders. The most common performed on files or groups of files include creating, opening (e.g. , playing, editing or printing), renaming, , , and searching for files, as well as modifying s, properties and . Folders and files may be displayed in a hierarchical tree based on their directory structure. Graphical file managers may support copying and moving of files through "copy and paste" and "cut and paste" respectively, as well as through drag and drop, and a separate menu for selecting the target path.
InkInk is a gel, sol, or solution that contains at least one colorant, such as a dye or pigment, and is used to color a surface to produce an , text, or design. Ink is used for drawing or writing with a pen, brush, reed pen, or quill. Thicker inks, in paste form, are used extensively in letterpress and lithographic printing. Ink can be a complex medium, composed of solvents, pigments, dyes, resins, lubricants, solubilizers, surfactants, particulate matter, fluorescents, and other materials.
Power toolA power tool is a tool that is actuated by an additional power source and mechanism other than the solely manual labor used with hand tools. The most common types of power tools use electric motors. Internal combustion engines and compressed air are also commonly used. Tools directly driven by animal power are not generally considered power tools. Power tools are used in industry, in construction, in the garden, for housework tasks such as cooking, cleaning, and around the house for purposes of driving (fasteners), drilling, cutting, shaping, sanding, grinding, routing, polishing, painting, heating and more.
Type conversionIn computer science, type conversion, type casting, type coercion, and type juggling are different ways of changing an expression from one data type to another. An example would be the conversion of an integer value into a floating point value or its textual representation as a string, and vice versa. Type conversions can take advantage of certain features of type hierarchies or data representations.
