title: Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70.
abstract: 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.
authors.affiliation: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802, USA.
authors.forename: Kiran
authors.initials: K
authors.lastname: Bhaskaran-Nair
authors.affiliation: William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O.Box 999, Richland, Washington 99352, USA.
authors.forename: Karol
authors.initials: K
authors.lastname: Kowalski
authors.affiliation: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802, USA.
authors.forename: Juana
authors.initials: J
authors.lastname: Moreno
authors.affiliation: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802, USA.
authors.forename: Mark
authors.initials: M
authors.lastname: Jarrell
authors.affiliation: Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA.
authors.forename: William A
authors.initials: WA
authors.lastname: Shelton