Abstract
An integral formalism using a density-of-state framework has been developed for Møller-Plesset perturbation theory. This method is designed to compute the correlation energy correction for large systems with high density of states, such as polymers and nanostructures. The framework has the potential to lower the computational cost of perturbation theory, and such perspectives are discussed in this paper. This method has been implemented for the second- and third-order perturbation theory. Applications of the new methods to test cases of conjugated molecules show very good accuracy and significant savings in computational cost.
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