Solvents, proteins, and other environments
Implicit (continuum) solvation with COSMO is possible in ADF for molecules and in BAND for surfaces.
More elaborate solvation options in ADF also take into account explicit solvent orientation and/or polarization.
Furthermore advanced multi-layer approaches are available besides additive QM/MM to treat large systems.
Key features and benefits:
- COSMO solvation for 2D periodic systems (surfaces) in BAND
- Polarizable environment effects: SCRF (Self-Consistent Reaction Field), DRF (Discrete Reaction Field)
- 3D-RISM: explicit solvent structure as a 3D site distribution function
- QUILD: very flexible ONIOM-like multi-layer QM/MM and QM/QM scheme
- Frozen-Density Embedding (FDE), or subsystem DFT: DFT/DFT calculations for very large systems
- Homogeneous electric fields for molecules and surfaces, point charges, fractionally charged atoms
- Easy to select and define regions for multi-layer schemes in the user-friendly GUI
Recent research highlights environment effects with ADF:
Advances in Frozen-Density Embedding: State-Selective Excitations, Charge Transfer, Spin Densities
A. Kovyrshin and J. Neugebauer
Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT.
Chem. Phys., 391, 147-156 (2011).
M. Pavanello and J. Neugebauer
Modelling charge transfer reactions with the frozen density embedding formalism.
J. Chem. Phys., 135, 234103 (2011).
A. Solovyeva, M. Pavanello, and J. Neugebauer
Spin densities from subsystem density-functional theory: Assessment and
application to a photosynthetic reaction center complex model
J. Chem. Phys., 136, 194014 (2012).
A coupled TDDFT - atomistic electrodynamics model to study excitations in adsorbate-nanoparticle systems
Key concepts: TDDFT, DRF, DIM/QM, Surface-enhanced Raman spectroscopy, plasmon-enhanced photochemistry
S. M. Morton and L. Jensen,
A discrete interaction model/quantum mechanical method to describe the interaction of metal nanoparticles and molecular absorption
J. Chem. Phys. 135, 134103 (2011)
||N3 dye for Dye-Sensitized Solar Cells (DSSCs) modeled
Key concepts: thermodynamics, kinetics, relativity (with ZORA), solvent effects
A. M. Asaduzzaman and G. Schreckenbach,
Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell.
Physical Chemistry Chemical Physics, 13, 15148 (2011).
ADF User Documentation: COSMO
ADF-GUI: model Hamiltonians
Tutorial: multi-level principles
Examples: solvents and other environments