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.
Schrödinger equationThe Schrödinger equation is a linear partial differential equation that governs the wave function of a quantum-mechanical system. Its discovery was a significant landmark in the development of quantum mechanics. The equation is named after Erwin Schrödinger, who postulated the equation in 1925 and published it in 1926, forming the basis for the work that resulted in his Nobel Prize in Physics in 1933. Conceptually, the Schrödinger equation is the quantum counterpart of Newton's second law in classical mechanics.
Wave functionIn quantum physics, a wave function (or wavefunction), represented by the Greek letter Ψ, is a mathematical description of the quantum state of an isolated quantum system. In the Copenhagen interpretation of quantum mechanics, the wave function is a complex-valued probability amplitude; the probabilities for the possible results of the measurements made on a measured system can be derived from the wave function. The most common symbols for a wave function are the Greek letters ψ and Ψ (lower-case and capital psi, respectively).
Quantum mechanicsQuantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, quantum field theory, quantum technology, and quantum information science. Classical physics, the collection of theories that existed before the advent of quantum mechanics, describes many aspects of nature at an ordinary (macroscopic) scale, but is not sufficient for describing them at small (atomic and subatomic) scales.
Probability density functionIn probability theory, a probability density function (PDF), density function, or density of an absolutely continuous random variable, is a function whose value at any given sample (or point) in the sample space (the set of possible values taken by the random variable) can be interpreted as providing a relative likelihood that the value of the random variable would be equal to that sample.
Wave function collapseIn quantum mechanics, wave function collapse occurs when a wave function—initially in a superposition of several eigenstates—reduces to a single eigenstate due to interaction with the external world. This interaction is called an observation, and is the essence of a measurement in quantum mechanics, which connects the wave function with classical observables such as position and momentum. Collapse is one of the two processes by which quantum systems evolve in time; the other is the continuous evolution governed by the Schrödinger equation.
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.
Schrödinger pictureIn physics, the Schrödinger picture or Schrödinger representation is a formulation of quantum mechanics in which the state vectors evolve in time, but the operators (observables and others) are mostly constant with respect to time (an exception is the Hamiltonian which may change if the potential changes). This differs from the Heisenberg picture which keeps the states constant while the observables evolve in time, and from the interaction picture in which both the states and the observables evolve in time.
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.
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.
Probability mass functionIn probability and statistics, a probability mass function is a function that gives the probability that a discrete random variable is exactly equal to some value. Sometimes it is also known as the discrete probability density function. The probability mass function is often the primary means of defining a discrete probability distribution, and such functions exist for either scalar or multivariate random variables whose domain is discrete.
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.
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.
Periodic functionA periodic function or cyclic function is a function that repeats its values at regular intervals. For example, the trigonometric functions, which repeat at intervals of radians, are periodic functions. Periodic functions are used throughout science to describe oscillations, waves, and other phenomena that exhibit periodicity. Any function that is not periodic is called aperiodic. A function f is said to be periodic if, for some nonzero constant P, it is the case that for all values of x in the domain.
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.
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.
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.
