Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70

In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for systems ranging from light harvesting polymers and photocatalytic compounds to semiconductors. The development of a Green's function approa...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-08, Vol.141 (7), p.074304-074304
Main Authors: Bhaskaran-Nair, Kiran, Kowalski, Karol, Moreno, Juana, Jarrell, Mark, Shelton, William A
Format: Article
Language:English
Subjects:
Affinity
Buckminsterfullerene
Clusters
Coupling (molecular)
Electron affinity
Electron attachment
Electrons
Equations of motion
Fullerenes
Green's functions
Ionization potentials
Many body interactions
Mathematical analysis
Sustainable development
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Summary:In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for systems ranging from light harvesting polymers and photocatalytic compounds to semiconductors. The development of a Green's function approach based on the coupled cluster (CC) formalism would be a valuable tool for addressing many properties involving many-body interactions along with their associated correlation functions. As a first step in this direction, we have developed an accurate and parallel efficient approach based on the equation of motion-CC technique. To demonstrate the high degree of accuracy and numerical efficiency of our approach we calculate the ionization potential and electron affinity for C60 and C70. Accurate predictions for these molecules are well beyond traditional molecular scale studies. We compare our results with experiments and both quantum Monte Carlo and GW calculations.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4891934