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

Beck, Eric V

 
9781249836148: A Multireference Density Functional Approach to the Calculation of the Excited States of Uranium Ions
Softcover
ISBN 10: 124983614X ISBN 13: 9781249836148
Publisher: 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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Publisher
Biblioscholar
Publication date
2012
Language
English
ISBN 10 
124983614X
ISBN 13 
9781249836148
Binding
Paperback
Number of pages
192