000216287 001__ 216287
000216287 005__ 20181203024147.0
000216287 0247_ $$2doi$$a10.1063/1.4939125
000216287 022__ $$a0021-9606
000216287 02470 $$2ISI$$a000368617300004
000216287 037__ $$aARTICLE
000216287 245__ $$aA generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
000216287 260__ $$bAmer Inst Physics$$c2016$$aMelville
000216287 269__ $$a2016
000216287 300__ $$a12
000216287 336__ $$aJournal Articles
000216287 520__ $$aThe 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 non-linear Poisson-Boltzmann 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 Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes. (C) 2016 AIP Publishing LLC.
000216287 700__ $$uUniv Basel, Dept Phys, Klingelbergstr 82, CH-4056 Basel, Switzerland$$aFisicaro, G.
000216287 700__ $$uUniv Grenoble Alpes, CEA, INAC SP2M, L Sim, F-38000 Grenoble, France$$aGenovese, L.
000216287 700__ $$0246481$$g218645$$uUniv Svizzera Italiana, Inst Computat Sci, Via Giuseppe Buffi 13, CH-6904 Lugano, Switzerland$$aAndreussi, O.
000216287 700__ $$0246415$$g210230$$aMarzari, N.
000216287 700__ $$uUniv Basel, Dept Phys, Klingelbergstr 82, CH-4056 Basel, Switzerland$$aGoedecker, S.
000216287 773__ $$j144$$tJournal Of Chemical Physics$$k1$$q014103
000216287 909C0 $$xU12411$$0252461$$pTHEOS
000216287 909CO $$pSTI$$particle$$ooai:infoscience.tind.io:216287
000216287 917Z8 $$x210230
000216287 937__ $$aEPFL-ARTICLE-216287
000216287 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000216287 980__ $$aARTICLE