Research topics

• How to include electrons in classical molecular dynamics simulations to model swift heavy ions (see below)
• Optical imaging methods

What is classical molecular dynamics?

The laws of quantum mechanics govern the motion of atoms. It is often impractical to apply these laws to research problems of materials science. However, the importance of the quantum effects is smaller for heavy or fast objects. By using the insights gained by Born and Oppenheimer, at sufficiently high temperatures, the atomic nuclei can be treated as 'billiard balls' and described by the laws of classical mechanics. Due to their light mass, the electrons must be treated quantum mechanically, but their effect can be pre-computed to the force that the nuclei experience, which enables fast atomistic simulations. Classical molecular dynamics is the art of solving the equations that describe the movement of nuclei and very much like solving the movement of the bouncing spheres in the link above (click the image to activate the program). It can be used to simulate events on nanoscale in length and time. The name stems from the fact it was first applied to study the movement of small molecules. Nowadays, systems consisting of billions of atoms can be studied.

What are swift heavy ions?

They are ions (e.g. charged atoms), typically produced by an accelerator, that induce lots of electronic excitations as they move through a material. In a situation like this, the electrons can no longer be precalculated. The ways how to include electrons in classical molecular dynamics simulations is the subject of my current research, and of many others. Modeling swift heavy ions (SHIs) with such extended molecular dynamics models would help to understand how SHIs interact with materials and to utilize them better in applications.

Employer information

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