title: Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding.
abstract: In this paper, we present a new, efficient implementation of a fully polarizable QM/MM/continuum model based on an induced-dipoles polarizable force field and on the Conductor-like Screening Model as a polarizable continuum in combination with a self-consistent field QM method. The paper focuses on the implementation of the MM/continuum embedding, where the two polarizable methods are fully coupled to take into account their mutual polarization. With respect to previous implementations, we achieve for the first time a linear scaling with respect to both the computational cost and the memory requirements without limitations on the molecular cavity shape. This is achieved thanks to the use of the recently developed ddCOSMO model for the continuum and the Fast Multipole Method for the force field, together with an efficient iterative procedure. Therefore, it becomes possible to include in the classical layer as much as several tens of thousands of atoms with a limited computational effort.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa , Via Giuseppe Moruzzi 3, I-56124 Pisa, Italy.
authors.forename: Stefano
authors.initials: S
authors.lastname: Caprasecca
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa , Via Giuseppe Moruzzi 3, I-56124 Pisa, Italy.
authors.forename: Sandro
authors.initials: S
authors.lastname: Jurinovich
authors.affiliation: Sorbonne Universités, UPMC Univ. Paris 06 , Institut du Calcul et de la Simulation, F-75005 Paris, France.
authors.forename: Louis
authors.initials: L
authors.lastname: Lagardère
authors.affiliation: Sorbonne Universités, UPMC Univ. Paris 06, UMR 7598 , Laboratoire Jacques-Louis Lions, F-75005 Paris, France.|CNRS, UMR 7598 and 7616, F-75005 Paris, France.
authors.forename: Benjamin
authors.initials: B
authors.lastname: Stamm
authors.affiliation: Sorbonne Universités, UPMC Univ. Paris 06 , Institut du Calcul et de la Simulation, F-75005 Paris, France.|Sorbonne Universités, UPMC Univ. Paris 06, UMR 7598 , Laboratoire Jacques-Louis Lions, F-75005 Paris, France.|Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616 , Laboratoire de Chimie Théorique, F-75005 Paris, France.
authors.forename: Filippo
authors.initials: F
authors.lastname: Lipparini