Operator (physics)In physics, an operator is a function over a space of physical states onto another space of physical states. The simplest example of the utility of operators is the study of symmetry (which makes the concept of a group useful in this context). Because of this, they are useful tools in classical mechanics. Operators are even more important in quantum mechanics, where they form an intrinsic part of the formulation of the theory.
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.
Orthonormal basisIn mathematics, particularly linear algebra, an orthonormal basis for an inner product space V with finite dimension is a basis for whose vectors are orthonormal, that is, they are all unit vectors and orthogonal to each other. For example, the standard basis for a Euclidean space is an orthonormal basis, where the relevant inner product is the dot product of vectors. The of the standard basis under a rotation or reflection (or any orthogonal transformation) is also orthonormal, and every orthonormal basis for arises in this fashion.
OrthonormalityIn linear algebra, two vectors in an inner product space are orthonormal if they are orthogonal (or perpendicular along a line) unit vectors. A set of vectors form an orthonormal set if all vectors in the set are mutually orthogonal and all of unit length. An orthonormal set which forms a basis is called an orthonormal basis. The construction of orthogonality of vectors is motivated by a desire to extend the intuitive notion of perpendicular vectors to higher-dimensional spaces.
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.
ObservableIn physics, an observable is a physical property or physical quantity that can be measured. Examples include position and momentum. In systems governed by classical mechanics, it is a real-valued "function" on the set of all possible system states. In quantum physics, it is an operator, or gauge, where the property of the quantum state can be determined by some sequence of operations. For example, these operations might involve submitting the system to various electromagnetic fields and eventually reading a value.
Self-adjoint operatorIn mathematics, a self-adjoint operator on an infinite-dimensional complex vector space V with inner product (equivalently, a Hermitian operator in the finite-dimensional case) is a linear map A (from V to itself) that is its own adjoint. If V is finite-dimensional with a given orthonormal basis, this is equivalent to the condition that the matrix of A is a Hermitian matrix, i.e., equal to its conjugate transpose A^∗. By the finite-dimensional spectral theorem, V has an orthonormal basis such that the matrix of A relative to this basis is a diagonal matrix with entries in the real numbers.
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.
Orthogonal matrixIn linear algebra, an orthogonal matrix, or orthonormal matrix, is a real square matrix whose columns and rows are orthonormal vectors. One way to express this is where QT is the transpose of Q and I is the identity matrix. This leads to the equivalent characterization: a matrix Q is orthogonal if its transpose is equal to its inverse: where Q−1 is the inverse of Q. An orthogonal matrix Q is necessarily invertible (with inverse Q−1 = QT), unitary (Q−1 = Q∗), where Q∗ is the Hermitian adjoint (conjugate transpose) of Q, and therefore normal (Q∗Q = QQ∗) over the real numbers.
Orthogonal basisIn mathematics, particularly linear algebra, an orthogonal basis for an inner product space is a basis for whose vectors are mutually orthogonal. If the vectors of an orthogonal basis are normalized, the resulting basis is an orthonormal basis. Any orthogonal basis can be used to define a system of orthogonal coordinates Orthogonal (not necessarily orthonormal) bases are important due to their appearance from curvilinear orthogonal coordinates in Euclidean spaces, as well as in Riemannian and pseudo-Riemannian manifolds.
EigenfunctionIn mathematics, an eigenfunction of a linear operator D defined on some function space is any non-zero function in that space that, when acted upon by D, is only multiplied by some scaling factor called an eigenvalue. As an equation, this condition can be written as for some scalar eigenvalue The solutions to this equation may also be subject to boundary conditions that limit the allowable eigenvalues and eigenfunctions. An eigenfunction is a type of eigenvector.
Eigenvalues and eigenvectorsIn linear algebra, an eigenvector (ˈaɪgənˌvɛktər) or characteristic vector of a linear transformation is a nonzero vector that changes at most by a constant factor when that linear transformation is applied to it. The corresponding eigenvalue, often represented by , is the multiplying factor. Geometrically, a transformation matrix rotates, stretches, or shears the vectors it acts upon. The eigenvectors for a linear transformation matrix are the set of vectors that are only stretched, with no rotation or shear.
Frame bundleIn mathematics, a frame bundle is a principal fiber bundle F(E) associated to any vector bundle E. The fiber of F(E) over a point x is the set of all ordered bases, or frames, for Ex. The general linear group acts naturally on F(E) via a change of basis, giving the frame bundle the structure of a principal GL(k, R)-bundle (where k is the rank of E). The frame bundle of a smooth manifold is the one associated to its tangent bundle. For this reason it is sometimes called the tangent frame bundle.
Particle number operatorIn quantum mechanics, for systems where the total number of particles may not be preserved, the number operator is the observable that counts the number of particles. The number operator acts on Fock space. Let be a Fock state, composed of single-particle states drawn from a basis of the underlying Hilbert space of the Fock space. Given the corresponding creation and annihilation operators and we define the number operator by and we have where is the number of particles in state . The above equality can be
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.
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.
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.
Position operatorIn quantum mechanics, the position operator is the operator that corresponds to the position observable of a particle. When the position operator is considered with a wide enough domain (e.g. the space of tempered distributions), its eigenvalues are the possible position vectors of the particle. In one dimension, if by the symbol we denote the unitary eigenvector of the position operator corresponding to the eigenvalue , then, represents the state of the particle in which we know with certainty to find the particle itself at position .
