A generalized Poisson and PoissonBoltzmann solver for electrostatic environments
Abstract
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 nontrivial 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 PoissonBoltzmann 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 PoissonBoltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a selfconsistent procedure enables us to solve the nonlinear PoissonBoltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and QuantumESPRESSO electronicstructure packages and will be released as an independent program, suitable for integration in other codes.
 Authors:

 Department of Physics, University of Basel, Klingelbergstrasse 82, 4056 Basel (Switzerland)
 University of Grenoble Alpes, CEA, INACSP2M, LSim, F38000 Grenoble (France)
 Institute of Computational Science, Università della Svizzera Italiana, Via Giuseppe Buffi 13, CH6904 Lugano (Switzerland)
 Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, CH1015 Lausanne (Switzerland)
 Publication Date:
 OSTI Identifier:
 22493612
 Resource Type:
 Journal Article
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 144; Journal Issue: 1; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 00219606
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; BOLTZMANN EQUATION; BOUNDARY CONDITIONS; CHEMICAL REACTIONS; EFFICIENCY; ELECTROCHEMISTRY; ELECTROLYTES; ELECTRONIC STRUCTURE; INDIUM COMPLEXES; ITERATIVE METHODS; MATHEMATICAL SOLUTIONS; MINIMIZATION; NONLINEAR PROBLEMS; PERIODICITY; POISSON EQUATION; POTENTIALS; SLABS; SOLVENTS
Citation Formats
Fisicaro, G., Email: giuseppe.fisicaro@unibas.ch, Goedecker, S., Genovese, L., Andreussi, O., Theory and Simulations of Materials, and Marzari, N. A generalized Poisson and PoissonBoltzmann solver for electrostatic environments. United States: N. p., 2016.
Web. doi:10.1063/1.4939125.
Fisicaro, G., Email: giuseppe.fisicaro@unibas.ch, Goedecker, S., Genovese, L., Andreussi, O., Theory and Simulations of Materials, & Marzari, N. A generalized Poisson and PoissonBoltzmann solver for electrostatic environments. United States. https://doi.org/10.1063/1.4939125
Fisicaro, G., Email: giuseppe.fisicaro@unibas.ch, Goedecker, S., Genovese, L., Andreussi, O., Theory and Simulations of Materials, and Marzari, N. Thu .
"A generalized Poisson and PoissonBoltzmann solver for electrostatic environments". United States. https://doi.org/10.1063/1.4939125.
@article{osti_22493612,
title = {A generalized Poisson and PoissonBoltzmann solver for electrostatic environments},
author = {Fisicaro, G., Email: giuseppe.fisicaro@unibas.ch and Goedecker, S. and Genovese, L. and Andreussi, O. and Theory and Simulations of Materials and Marzari, N.},
abstractNote = {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 nontrivial 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 PoissonBoltzmann 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 PoissonBoltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a selfconsistent procedure enables us to solve the nonlinear PoissonBoltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and QuantumESPRESSO electronicstructure packages and will be released as an independent program, suitable for integration in other codes.},
doi = {10.1063/1.4939125},
url = {https://www.osti.gov/biblio/22493612},
journal = {Journal of Chemical Physics},
issn = {00219606},
number = 1,
volume = 144,
place = {United States},
year = {2016},
month = {1}
}