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1 спин-ограниченное приближение функционала плотности
Универсальный русско-английский словарь > спин-ограниченное приближение функционала плотности
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Spin contamination — In computational chemistry, spin contamination is the artificial mixing of different electronic spin states. This can occur when an approximate orbital based wave function is represented in an unrestricted form – that is, when the spatial parts… … 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
Crystal (software) — For other uses, see Crystal (disambiguation). CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals (3 dimensions), slabs (2 dimensions) and polymers (1 dimension) using translational symmetry, but it… … Wikipedia
Perturbation theory (quantum mechanics) — In quantum mechanics, perturbation theory is a set of approximation schemes directly related to mathematical perturbation for describing a complicated quantum system in terms of a simpler one. The idea is to start with a simple system for which a … 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
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
Molecular dynamics — (MD) is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms. In the most common version, the trajectories of molecules… … Wikipedia
analysis — /euh nal euh sis/, n., pl. analyses / seez /. 1. the separating of any material or abstract entity into its constituent elements (opposed to synthesis). 2. this process as a method of studying the nature of something or of determining its… … Universalium
Life Sciences — ▪ 2009 Introduction Zoology In 2008 several zoological studies provided new insights into how species life history traits (such as the timing of reproduction or the length of life of adult individuals) are derived in part as responses to… … Universalium
Mathematics and Physical Sciences — ▪ 2003 Introduction Mathematics Mathematics in 2002 was marked by two discoveries in number theory. The first may have practical implications; the second satisfied a 150 year old curiosity. Computer scientist Manindra Agrawal of the… … Universalium
Business and Industry Review — ▪ 1999 Introduction Overview Annual Average Rates of Growth of Manufacturing Output, 1980 97, Table Pattern of Output, 1994 97, Table Index Numbers of Production, Employment, and Productivity in Manufacturing Industries, Table (For Annual… … Universalium