Ring, S. and Oberhofer, H. and Hille, C. and Matera, S. and Reuter, K.
(2016)
*Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT.*
Journal of Chemical Theory and Computation, 12
(8).
pp. 4052-4066.
ISSN 1549-9618

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## Abstract

The size-modified Poisson–Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectric solvent response with a mean-field description of solvated finite-sized ions. We present a general solution scheme for the MPB equation based on a fast function-space-oriented Newton method and a Green’s function preconditioned iterative linear solver. In contrast to popular multigrid solvers, this approach allows us to fully exploit specialized integration grids and optimized integration schemes. We describe a corresponding numerically efficient implementation for the full-potential density-functional theory (DFT) code FHI-aims. We show that together with an additional Stern layer correction the DFT+MPB approach can describe the mean activity coefficient of a KCl aqueous solution over a wide range of concentrations. The high sensitivity of the calculated activity coefficient on the employed ionic parameters thereby suggests to use extensively tabulated experimental activity coefficients of salt solutions for a systematic parametrization protocol.

Item Type: | Article |
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Subjects: | Mathematical and Computer Sciences > Mathematics > Applied Mathematics |

Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics > Geophysical Fluid Dynamics Group |

ID Code: | 2262 |

Deposited By: | Ulrike Eickers |

Deposited On: | 19 Jul 2018 13:07 |

Last Modified: | 19 Jul 2018 13:07 |

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