title: Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives.
abstract: In this contribution, an efficient, parallel, linear scaling implementation of the conductor-like screening model (COSMO) is presented, following the domain decomposition (dd) algorithm recently proposed by three of us. The implementation is detailed and its linear scaling properties, both in computational cost and memory requirements, are demonstrated. Such behavior is also confirmed by several numerical examples on linear and globular large-sized systems, for which the calculation of the energy and of the forces is achieved with timings compatible with the use of polarizable continuum solvation for molecular dynamics simulations.
authors.affiliation: UPMC Université Paris 06, Institut du Calcul et de la Simulation, F-75005 Paris, France.
authors.forename: Filippo
authors.initials: F
authors.lastname: Lipparini
authors.affiliation: UPMC Université Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005, Paris, France.
authors.forename: Benjamin
authors.initials: B
authors.lastname: Stamm
authors.affiliation: Université Paris-Est, CERMICS, Project-team Micmac, INRIA-Ecole des Ponts, 6 & 8 avenue Blaise Pascal, 77455 Marne-la-Vallée Cedex 2, France.
authors.forename: Eric
authors.initials: E
authors.lastname: Cancès
authors.affiliation: UPMC Université Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005, Paris, France.|Institut Universitaire de France, 103 bd Saint-Michel 75005 Paris.|Brown University, Division of Applied Maths, Providence, Rhode Island, United States.
authors.forename: Yvon
authors.initials: Y
authors.lastname: Maday
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy.
authors.forename: Benedetta
authors.initials: B
authors.lastname: Mennucci