Solvation Modeling in Atomic-Scale Simulations


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Greater Copenhagen area

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 solvation.

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.


  1. 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).
  2. 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.

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Synopsys QuantumATK


Vaida Arcisauskaite


Senior Scientific Communication Specialist



 +45 333 32300

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Technical University of Denmark

For almost two centuries DTU, Technical University of Denmark, has been dedicated to fulfilling the vision of H.C. Ørsted – the father of electromagnetism – who founded the university in 1829 to develop and create value using the natural sciences and the technical sciences to benefit society.

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