A Multireference Density Functional Approach to the Calculation of the Excited States of Uranium Ions - Couverture souple

Beck, Eric V

 
9781249836148: A Multireference Density Functional Approach to the Calculation of the Excited States of Uranium Ions
Couverture souple
ISBN 10 : 124983614X ISBN 13 : 9781249836148
Editeur : Biblioscholar, 2012

Synopsis

An accurate and efficient hybrid Density Functional Theory (DFT) and Multireference Configuration Interaction (MRCI) model for computing electronic excitation energies in atoms and molecules was developed. The utility of a hybrid method becomes apparent when ground and excited states of large molecules, clusters of molecules, or even moderately sized molecules containing heavy element atoms are desired. In the case of large systems of lighter elements, the hybrid method brings to bear the numerical efficiency of the DFT method in computing the electron-electron dynamic correlation, while including non-dynamical electronic correlation via the Configuration Interaction (CI) calculation. Substantial reductions in the size of the CI expansion necessary to obtain accurate spectroscopic results are possible in the hybrid method.

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Éditeur
Biblioscholar
Date d'édition
2012
Langue
anglais
ISBN 10 
124983614X
ISBN 13 
9781249836148
Reliure
Broché
Nombre de pages
192
Coordonnées du fabricant
non disponible
Personne responsable
non disponible