QuantumATK is an advanced software platform for atomic-scale
modeling of physics and chemistry at the nanoscale; computational methods
include density functional theory, semi-empirical methods, and classical force
fields, and the platform offers a wide range of scientific analysis tools
through the NanoLab graphical user interface.
The QuantumATK platform does currently not include any
solvation models, except for the option to tune the global dielectric constant
in the simulation cell (only possible if solving the Poisson equation using a
multi-grid approach). However, as is well known, solvation effects may be
critical in computational chemistry, be it either explicit or implicit
The goal of this project is to implement in QuantumATK the
COSMO continuum solvation model, see Refs. 1-2. The COSMO model is a dielectric
model in which the solute molecule is embedded in a molecule-shaped cavity
surrounded by a dielectric medium with given dielectric constant. This approach
is commonly used in computational chemistry to model solvation effects. The
COSMO model should be implemented using the Python programming language.
Another interesting aspect of this project could be comparison of results from
specific simulations with/without solvation effects.
- A. Klamt and G. Schüürmann, “COSMO: a new approach to
dielectric screening in solvents with explicit expressions for the
screening energy and its gradient”, Journal of the Chemical Society:
Perkin Transactions 2, 799 (1993).
- A. Klamt, “Conductor-like Screening Model for real
solvents: A new approach to the quantitative calculation of solvation
phenomena”, Journal of Physical Chemistry 99, 2224 (1995).
• Interest in atomic-scale simulations. • Basic programming experience is an advantage.