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Journal Articles Journal of Chemical Theory and Computation Year : 2013

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.
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Dates and versions

hal-00956397 , version 1 (06-03-2014)

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Filippo Lipparini, Yvon Maday, Benjamin Stamm, Eric Cancès, Benedetta Mennucci. Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives. Journal of Chemical Theory and Computation, 2013, 9, pp.3637-3648. ⟨10.1021/ct400280b⟩. ⟨hal-00956397⟩
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