(Size-modified) Poisson-Boltzmann implicit solvation module in FHI-aims – (S)MPBE

Trulli
Scheme depicting the implicit solvation model in FHI-aims. Electric field screening by solvent fluctuations is accounted for by including an isotropic dielectric background in the DFT calculation. Further the presence of salt can be included by means of a statistical modified Boltzmann distribution which allows for the simulation of possibly charged quantum systems in electrolytic environments

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.

May 20, 2020

Related members:
Stefan Ringe

Related publications 4

  1. Implicit Solvation Methods for Catalysis at Electrified Interfaces
    S. Ringe et al., Chem. Rev. 2022, 122, 10777 - 10820.
    DOI Cited by 297
  2. Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme
    C. Hille et al., J. Chem. Phys. 2019, 150, 041710.
    DOI Cited by 62
  3. Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions
    S. Ringe et al., J. Chem. Phys. 2017, 146, 134103.
    DOI Cited by 51 COVER
  4. Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT
    S. Ringe et al., J. Chem. Theory Comput. 2016, 12, 4052 - 4066.
    DOI Cited by 88