(Size-modified) Poisson-Boltzmann implicit solvation module in FHI-aims – (S)MPBE
Implicit solvation techniques have become the method of choice in many areas of research, such as biochemistry, electrochemistry or colloid chemistry. The size-modified Poisson-Boltzmann implicit solvation module in the all-electron DFT code FHI-aims enables to account for the presence of solvent and possibly ions in conventional DFT calculations. The table sums up the currently supported features. For more information, the FHI-aims user manual provides a detailed documentation. The module is implemented in the current version of FHI-aims, for any support, feel free to contact one of the members below.
|Solvent models||SCCS implicit solvent + size-modified and linearized Poisson-Boltzmann for salt description|
|Available solvent parameters||water, almost all organic solvents|
|Available salt parameters||monovalent ions in water|
|Forces (for geometry relaxation/MD)|| |
|Periodic systems|| |
✘ (in work)
- S. Ringe† et al., Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT, J. Chem. Theory Comput. 2016, 12, 4052 - 4066.
- S. Ringe†* et al., Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions, J. Chem. Phys. 2017, 146, 134103.
- C. Hille† et al., Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme, J. Chem. Phys. 2019, 150, 041710.