Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C{sub 60} and C{sub 70}

Journal Article · Thu Aug 21 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4891934· OSTI ID:22420046

Bhaskaran-Nair, Kiran ^[1]; Kowalski, Karol ^[2]; Moreno, Juana; Jarrell, Mark ^[1]; Shelton, William A. ^[3]

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1. Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States)
2. William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O.Box 999, Richland, Washington 99352 (United States)
3. Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

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 C{sub 60} and C{sub 70}. 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.

• OSTI ID: 22420046
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACCURACY
AFFINITY
EFFICIENCY
ELECTRON ATTACHMENT
EQUATIONS OF MOTION
FULLERENES
GREEN FUNCTION
INTERACTIONS
MOLECULES
MONTE CARLO METHOD
PHOTOCATALYSIS
POLYMERS
SEMICONDUCTOR MATERIALS
SOLIDS