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The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the …
AIP Publishing LLC
Publication date: 
7 Jan 2016

Giuseppe Fisicaro, Luigi Genovese, Oliviero Andreussi, Nicola Marzari, Stefan Goedecker

Biblio References: 
Volume: 144 Issue: 1 Pages: 014103
The Journal of chemical physics