ab initio calculation

ab initio calculation
розрахунок неемпіричними методами; розрахунок ab initio

English-Ukrainian analytical chemistry dictionary. 2013.

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  • Ab initio — The Latin term ab initio means from the beginning and is used in several contexts:* when describing literature: told from the beginning as opposed to in medias res (meaning starting in the middle of the story )* as a legal term: refers to… …   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

  • 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

  • Water dimer — The water dimer consists of two water molecules loosely bound by a hydrogen bond. It is the smallest water cluster. Because it is the simplest model system for studying hydrogen bonding in water, it has been the target of so many theoretical (and …   Wikipedia

  • Fonctionnelle hybride — Une fonctionnelle hybride est un élément d une classe d approximations à la fonctionnelle d échange corrélation, introduite en 1993 par Axel Becke[1], utilisé au sein de la théorie de la fonctionnelle de la densité (DFT). La caractéristique de… …   Wikipédia en Français

  • Hybrid functional — A hybrid functional is an exchange correlation functional used in density functional theory (DFT) that incorporates a portion of exact exchange from Hartree Fock theory with exchange and correlation from other sources ( ab initio , such as LDA,… …   Wikipedia

  • Hyperconjugation — In organic chemistry, hyperconjugation is the interaction of the electrons in a sigma bond (usually C–H or C–C) with an adjacent empty (or partially filled) non bonding p orbital or antibonding π orbital or filled π orbital, to give an extended… …   Wikipedia

  • Carboxylic acid — Structure of a carboxylic acid Carboxylate ion …   Wikipedia

  • Xie Xide — (Chinese: 謝希德; Pinyin: Xiè Xīdé; also known as Hsi teh Hsieh, 1921 2000) was a Chinese physicist. She was President of Fudan University from 1983 to 1988, and remained as Advisor to the University from 1988 until her death. She helped to set up… …   Wikipedia

  • Numerical sign problem — The numerical sign problem refers to the difficulty of numerically evaluating the integral of a highly oscillatory function of a large number of variables. Numerical methods fail because of the near cancellation of the positive and negative… …   Wikipedia

  • Fred Hoyle — Sir Fred Hoyle (* 24. Juni 1915 in Bingley bei Bradford; † 20. August 2001 in Bournemouth) war ein britischer Astronom und Mathematiker. Inhaltsverzeichnis 1 Leben und Werk 1.1 Frühe Erfolge 1 …   Deutsch Wikipedia

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