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.
Quantum networkQuantum networks form an important element of quantum computing and quantum communication systems. Quantum networks facilitate the transmission of information in the form of quantum bits, also called qubits, between physically separated quantum processors. A quantum processor is a small quantum computer being able to perform quantum logic gates on a certain number of qubits. Quantum networks work in a similar way to classical networks. The main difference is that quantum networking, like quantum computing, is better at solving certain problems, such as modeling quantum systems.
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.
Energy levelA quantum mechanical system or particle that is bound—that is, confined spatially—can only take on certain discrete values of energy, called energy levels. This contrasts with classical particles, which can have any amount of energy. The term is commonly used for the energy levels of the electrons in atoms, ions, or molecules, which are bound by the electric field of the nucleus, but can also refer to energy levels of nuclei or vibrational or rotational energy levels in molecules.
Quantization of the electromagnetic fieldThe quantization of the electromagnetic field means that an electromagnetic field consists of discrete energy parcels, photons. Photons are massless particles of definite energy, definite momentum, and definite spin. To explain the photoelectric effect, Albert Einstein assumed heuristically in 1905 that an electromagnetic field consists of particles of energy of amount hν, where h is Planck's constant and ν is the wave frequency. In 1927 Paul A. M.
Power seriesIn mathematics, a power series (in one variable) is an infinite series of the form where an represents the coefficient of the nth term and c is a constant. Power series are useful in mathematical analysis, where they arise as Taylor series of infinitely differentiable functions. In fact, Borel's theorem implies that every power series is the Taylor series of some smooth function. In many situations, c (the center of the series) is equal to zero, for instance when considering a Maclaurin series.
Dirichlet boundary conditionIn the mathematical study of differential equations, the Dirichlet (or first-type) boundary condition is a type of boundary condition, named after Peter Gustav Lejeune Dirichlet (1805–1859). When imposed on an ordinary or a partial differential equation, it specifies the values that a solution needs to take along the boundary of the domain. In finite element method (FEM) analysis, essential or Dirichlet boundary condition is defined by weighted-integral form of a differential equation.
H with strokeĦ (minuscule: ħ) is a letter of the Latin alphabet, derived from H with the addition of a bar. It is used in Maltese for a voiceless pharyngeal fricative consonant (corresponding to the letter heth of Semitic abjads: ح, ח). Lowercase ħ is used in the International Phonetic Alphabet for the same sound. In Unicode, the special character ħ (U+210F), represents the reduced Planck constant of quantum mechanics. In this context, it is pronounced "h-bar". The lowercase resembles the Cyrillic letter Tshe (ћ), or the astronomical symbol of Saturn (♄).
Neumann boundary conditionIn mathematics, the Neumann (or second-type) boundary condition is a type of boundary condition, named after Carl Neumann. When imposed on an ordinary or a partial differential equation, the condition specifies the values of the derivative applied at the boundary of the domain. It is possible to describe the problem using other boundary conditions: a Dirichlet boundary condition specifies the values of the solution itself (as opposed to its derivative) on the boundary, whereas the Cauchy boundary condition, mixed boundary condition and Robin boundary condition are all different types of combinations of the Neumann and Dirichlet boundary conditions.
Boundary value problemIn the study of differential equations, a boundary-value problem is a differential equation subjected to constraints called boundary conditions. A solution to a boundary value problem is a solution to the differential equation which also satisfies the boundary conditions. Boundary value problems arise in several branches of physics as any physical differential equation will have them. Problems involving the wave equation, such as the determination of normal modes, are often stated as boundary value problems.
Robin boundary conditionIn mathematics, the Robin boundary condition (ˈrɒbɪn; properly ʁɔbɛ̃), or third type boundary condition, is a type of boundary condition, named after Victor Gustave Robin (1855–1897). When imposed on an ordinary or a partial differential equation, it is a specification of a linear combination of the values of a function and the values of its derivative on the boundary of the domain. Other equivalent names in use are Fourier-type condition and radiation condition.
