[University of Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France) Andreussi, O. [Department of Physics, University of Basel, KlingelbergstraBasel (Switzerland) Genovese, L. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.Įnergy Technology Data Exchange (ETDEWEB)įisicaro, G., E-mail: Goedecker, S. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. 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 the present work, solvers for both problems have been developed. 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. 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. The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codesĪ generalized Poisson and Poisson-Boltzmann solver for electrostatic environments.įisicaro, G Genovese, L Andreussi, O Marzari, N Goedecker, S International Nuclear Information System (INIS)įisicaro, G. and validated, however not restricted, to the equations of fluid mechanics, and can be used in many applications to solve Poissonʼs equation on a rectangular unbounded domain.Ī generalized Poisson and Poisson-Boltzmann solver for electrostatic environments The high order convergence is achieved by formulating regularised integration kernels, analogous to a smoothing of the solution field. The method, is applied.A high order converging Poisson solver is presented, based on the Greenʼs function solution to Poissonʼs equation subject to free-space boundary conditions. In this way differential operators such as the divergence or curl of the solution field can be solved to the same high order convergence without additional computational effort.
The method is extended to directly solve the derivatives of the solution to Poissonʼs equation. Hejlesen, Mads Mølholm Rasmussen, Johannes Tophøj Chatelain, Philippe A high order solver for the unbounded Poisson equation
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