Born-Oppenheimer method

См. также в других словарях:

• Born-Oppenheimer approximation — In quantum chemistry, the computation of the energy and wavefunction of an average size molecule is a formidable task that is alleviated by the Born Oppenheimer (BO) approximation. For instance the benzene molecule consists of 12 nuclei and 42… …   Wikipedia

• Born approximation — Not to be confused with the Born–Oppenheimer approximation. In scattering theory and, in particular in quantum mechanics, the Born approximation consists of taking the incident field in place of the total field as the driving field at each point… …   Wikipedia

• J. Robert Oppenheimer — J. Robert Oppenheimer, c. 1944 Born …   Wikipedia

• Car-Parrinello method — The Car Parrinello method is a type of ab initio (first principles) molecular dynamics, usually employing periodic boundary conditions, planewave basis sets, and DFT.In contrast to Born Oppenheimer molecular dynamics wherein the nuclear (ions)… …   Wikipedia

• Hartree-Fock — In computational physics and computational chemistry, the Hartree Fock (HF) method is an approximate method for the determination of the ground state wavefunction and ground state energy of a quantum many body system.The Hartree Fock method… …   Wikipedia

• Molecular Hamiltonian — In atomic, molecular, and optical physics as well as in quantum chemistry, molecular Hamiltonian is the name given to the Hamiltonian representing the energy of the electrons and nuclei in a molecule. This Hermitian operator and the associated… …   Wikipedia

• Scientific phenomena named after people — This is a list of scientific phenomena and concepts named after people (eponymous phenomena). For other lists of eponyms, see eponym. NOTOC A* Abderhalden ninhydrin reaction Emil Abderhalden * Abney effect, Abney s law of additivity William de… …   Wikipedia

• Computational chemistry — is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of… …   Wikipedia

• Quantum chemistry — is a branch of theoretical chemistry, which applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behavior of atoms and molecules as pertaining to their reactivity is one …   Wikipedia

• Theorie de la fonctionnelle de la densite — Théorie de la fonctionnelle de la densité Méthodes numériques pour le calcul de la structure électronique Hartree Fock Théorie de la perturbation de Møller Plesset Interaction de configuration Méthode du cluster couplé Champ multi… …   Wikipédia en Français

• Théorie de la fonctionnelle de la densité — Pour les articles homonymes, voir DFT. La théorie de la fonctionnelle de la densité (pour Density Functional Theory, sous entendu électronique : DFT) constitue au début du XXIe siècle l une des méthodes les plus utilisées dans les… …   Wikipédia en Français