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.
Variational principleIn science and especially in mathematical studies, a variational principle is one that enables a problem to be solved using calculus of variations, which concerns finding functions that optimize the values of quantities that depend on those functions. For example, the problem of determining the shape of a hanging chain suspended at both ends—a catenary—can be solved using variational calculus, and in this case, the variational principle is the following: The solution is a function that minimizes the gravitational potential energy of the chain.
Rigid rotorIn rotordynamics, the rigid rotor is a mechanical model of rotating systems. An arbitrary rigid rotor is a 3-dimensional rigid object, such as a top. To orient such an object in space requires three angles, known as Euler angles. A special rigid rotor is the linear rotor requiring only two angles to describe, for example of a diatomic molecule. More general molecules are 3-dimensional, such as water (asymmetric rotor), ammonia (symmetric rotor), or methane (spherical rotor).
Rigid bodyIn physics, a rigid body, also known as a rigid object, is a solid body in which deformation is zero or negligible. The distance between any two given points on a rigid body remains constant in time regardless of external forces or moments exerted on it. A rigid body is usually considered as a continuous distribution of mass. In the study of special relativity, a perfectly rigid body does not exist; and objects can only be assumed to be rigid if they are not moving near the speed of light.
Stationary-action principleThe stationary-action principle – also known as the principle of least action – is a variational principle that, when applied to the action of a mechanical system, yields the equations of motion for that system. The principle states that the trajectories (i.e. the solutions of the equations of motion) are stationary points of the system's action functional. The principle can be used to derive Newtonian, Lagrangian and Hamiltonian equations of motion, and even general relativity, as well as classical electrodynamics and quantum field theory.
Rigid body dynamicsIn the physical science of dynamics, rigid-body dynamics studies the movement of systems of interconnected bodies under the action of external forces. The assumption that the bodies are rigid (i.e. they do not deform under the action of applied forces) simplifies analysis, by reducing the parameters that describe the configuration of the system to the translation and rotation of reference frames attached to each body. This excludes bodies that display fluid, highly elastic, and plastic behavior.
Hamilton's principleIn physics, Hamilton's principle is William Rowan Hamilton's formulation of the principle of stationary action. It states that the dynamics of a physical system are determined by a variational problem for a functional based on a single function, the Lagrangian, which may contain all physical information concerning the system and the forces acting on it. The variational problem is equivalent to and allows for the derivation of the differential equations of motion of the physical system.
Wolfgang PauliWolfgang Ernst Pauli (ˈpɔːli; ˈvɔlfɡaŋ ˈpaʊli; 25 April 1900 – 15 December 1958) was an Austrian theoretical physicist and one of the pioneers of quantum physics. In 1945, after having been nominated by Albert Einstein, Pauli received the Nobel Prize in Physics for his "decisive contribution through his discovery of a new law of Nature, the exclusion principle or Pauli principle". The discovery involved spin theory, which is the basis of a theory of the structure of matter.
Maupertuis's principleIn classical mechanics, Maupertuis's principle (named after Pierre Louis Maupertuis) states that the path followed by a physical system is the one of least length (with a suitable interpretation of path and length). It is a special case of the more generally stated principle of least action. Using the calculus of variations, it results in an integral equation formulation of the equations of motion for the system. Maupertuis's principle states that the true path of a system described by generalized coordinates between two specified states and is a stationary point (i.
Compact operatorIn functional analysis, a branch of mathematics, a compact operator is a linear operator , where are normed vector spaces, with the property that maps bounded subsets of to relatively compact subsets of (subsets with compact closure in ). Such an operator is necessarily a bounded operator, and so continuous. Some authors require that are Banach, but the definition can be extended to more general spaces. Any bounded operator that has finite rank is a compact operator; indeed, the class of compact operators is a natural generalization of the class of finite-rank operators in an infinite-dimensional setting.
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.
Uncertainty principleIn quantum mechanics, the uncertainty principle (also known as Heisenberg's uncertainty principle) is any of a variety of mathematical inequalities asserting a fundamental limit to the product of the accuracy of certain related pairs of measurements on a quantum system, such as position, x, and momentum, p. Such paired-variables are known as complementary variables or canonically conjugate variables.
Calculus of variationsThe calculus of variations (or variational calculus) is a field of mathematical analysis that uses variations, which are small changes in functions and functionals, to find maxima and minima of functionals: mappings from a set of functions to the real numbers. Functionals are often expressed as definite integrals involving functions and their derivatives. Functions that maximize or minimize functionals may be found using the Euler–Lagrange equation of the calculus of variations.
Fredholm operatorIn mathematics, Fredholm operators are certain operators that arise in the Fredholm theory of integral equations. They are named in honour of Erik Ivar Fredholm. By definition, a Fredholm operator is a bounded linear operator T : X → Y between two Banach spaces with finite-dimensional kernel and finite-dimensional (algebraic) cokernel , and with closed range . The last condition is actually redundant. The index of a Fredholm operator is the integer or in other words, Intuitively, Fredholm operators are those operators that are invertible "if finite-dimensional effects are ignored.
Operator normIn mathematics, the operator norm measures the "size" of certain linear operators by assigning each a real number called its . Formally, it is a norm defined on the space of bounded linear operators between two given normed vector spaces. Informally, the operator norm of a linear map is the maximum factor by which it "lengthens" vectors. Given two normed vector spaces and (over the same base field, either the real numbers or the complex numbers ), a linear map is continuous if and only if there exists a real number such that The norm on the left is the one in and the norm on the right is the one in .
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.
Pauli matricesIn mathematical physics and mathematics, the Pauli matrices are a set of three 2 × 2 complex matrices which are Hermitian, involutory and unitary. Usually indicated by the Greek letter sigma (σ), they are occasionally denoted by tau (τ) when used in connection with isospin symmetries. These matrices are named after the physicist Wolfgang Pauli. In quantum mechanics, they occur in the Pauli equation which takes into account the interaction of the spin of a particle with an external electromagnetic field.
