Configuration Interaction

Configuration Interaction

Frederic P. Miller, Agnes F. Vandome, John McBrewster

     

бумажная книга



Издательство: Книга по требованию
Дата выхода: июль 2011
ISBN: 978-6-1307-1908-1
Объём: 76 страниц
Масса: 135 г
Размеры(В x Ш x Т), см: 23 x 16 x 1

Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrodinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Two meanings are connected to the term configuration interaction in this context. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), interaction means the mixing (interaction) of different electronic configurations (states). Due to the long CPU time and immense hardware required for CI calculations, the method is limited to relatively small systems.

Данное издание не является оригинальным. Книга печатается по технологии принт-он-деманд после получения заказа.

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