How to make continuum solvation incredibly fast in a few simple steps: a practical guide to the domain decomposition paradigm for the Conductor-like Screening Model Continuum Solvation, Linear Scaling, Domain Decomposition

Benjamin Stamm 1 Louis Lagardère 2, 3, 4 Giovanni Scalmani 5 Paolo Gatto 1 Eric Cancès 6, 7 Jean-Philip Piquemal 4 Yvon Maday 8 Benedetta Mennucci 9 Filippo Lipparini 9
1 RWTH - Rheinisch-Westfälische Technische Hochschule Aachen
2 SU - Sorbonne Université
3 ISCD - Institut des Sciences du Calcul et des Données
4 LCT - Laboratoire de chimie théorique
5 Gaussian, Inc.
6 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique
7 MATHERIALS - MATHematics for MatERIALS
Inria de Paris, CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique
8 LJLL (UMR_7598) - Laboratoire Jacques-Louis Lions
9 University of Pisa - Università di Pisa
Abstract : We illustrate the domain decomposition Conductor-like Screening Model (ddCOSMO) implementation and how to couple it with an existing classical or quantum mechanical (QM) code. We review in detail what input needs to be provided to ddCOSMO and how to assemble it, describe how the ddCOSMO equations are solved and how to process the results in order to assemble the required quantities, such as Fock matrix contributions for the QM case, or forces for the classical one. Throughout the paper, we will make explicit references to the ddCOSMO module, which is an open source, Fortran 90 implementation of ddCOSMO that can be downloaded and distributed under the LGPL license.
Keywords : Linear Scaling Domain Decomposition Continuum Solvation
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Last modification on : Tuesday, December 24, 2019 - 12:40:07 PM
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CNRS | ENPC | INC-CNRS | PARISTECH | CERMICS | SORBONNE-UNIVERSITE | INRIA | LCT | LJLL | UNIV-PARIS7 | USPC | SU-SCIENCES | FED-3 | ISCD

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Benjamin Stamm, Louis Lagardère, Giovanni Scalmani, Paolo Gatto, Eric Cancès, et al.. How to make continuum solvation incredibly fast in a few simple steps: a practical guide to the domain decomposition paradigm for the Conductor-like Screening Model Continuum Solvation, Linear Scaling, Domain Decomposition. International Journal of Quantum Chemistry, Wiley, 2019, 119, pp.e25669. ⟨10.1002/qua.25669⟩. ⟨hal-01793770⟩

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