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electronic structure calculation

См. также в других словарях:

  • Electronic band structure — In solid state physics, the electronic band structure (or simply band structure) of a solid describes ranges of energy that an electron is forbidden or allowed to have. It is due to the diffraction of the quantum mechanical electron waves in the… …   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

  • Ab initio quantum chemistry methods — are computational chemistry methods based on quantum chemistry.[1] 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.[2][3] The… …   Wikipedia

  • Pwpaw — A Projector Augmented Wave (PAW) code for electronic structure calculation. It is a free software package, distributed under the very liberal GNU General Public License. It is a plane wave implementation of the Projector Augmented Wave (PAW)… …   Wikipedia

  • Energy minimization — (energy optimization) methods are common techniques to compute the equilibrium configuration of molecules. The basic idea is that a stable state of a molecular system should correspond to a local minimum of their potential energy. This kind of… …   Wikipedia

  • Tight binding — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbat …   Wikipedia

  • Density functional theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation theory …   Wikipedia

  • Møller–Plesset perturbation theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation th …   Wikipedia

  • Multi-configurational self-consistent field — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation theory …   Wikipedia

  • Coupled cluster — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation theory …   Wikipedia

  • Density of states — Condensed matter physics Phases · Phase tr …   Wikipedia

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