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Molecular binding energies from partition density functional theory

โœ Scribed by Nafziger, Jonathan; Wu, Qin; Wasserman, Adam


Book ID
120451693
Publisher
American Institute of Physics
Year
2011
Tongue
English
Weight
643 KB
Volume
135
Category
Article
ISSN
0021-9606

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Starting from a formally exact density-functional representation of the frequencydependent linear density response and exploiting the fact that the latter has poles at the true excitation energies, we develop a density-functional method for the calculation of excitation energies. Simple additive cor