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Více informací o knize Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions

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Anotace knihy

Analytic gradients of electronic eigenvalues require one calculation per nuclear geometry, compared to 3n calculations for finite difference methods, where n is the number of nuclei. Analytic non-adiabatic derivative coupling terms, which are calculated in a similar fashion, are used to remove non-diagonal contributions to the kinetic energy operator, leading to more accurate nuclear dynamics calculations than those that employ the Born-Oppenheimer approximation and assume off-diagonal contributions are zero. The current methods and underpinnings for calculating both of these quantities for MRCI-SD wavefunctions in COLUMBUS are reviewed. Before this work, these methods were not available for wavefunctions of a relativistic MRCI-SD Hamiltonian. A formalism for calculating the density matrices, analytic gradients, and analytic derivative coupling terms for those wavefunctions is presented. The results of a sample calculation using a Stuttgart basis for K He are presented.

Parametry knihy

Zařazení knihy Knihy v angličtině Society & social sciences Education

• Plný název: Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions
• Autor: Lachlan T Belcher
• Jazyk: Angličtina
• Vazba: Brožovaná
• Počet stran: 230
• EAN: 9781288315710
• ISBN: 9781288315710
• ID: 08243204
• Nakladatelství: Biblioscholar
• Hmotnost: 417 g
• Rozměry: 246 × 189 × 12 mm
• Datum vydání: 19. November 2012

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