Examination of nano-structures

When searching for new materials for construction or medicinal use, a novel approach is to seek a nano-structure that works for the purpose. However, the number of possible structures increases exponentially, making it impossible to investigate them all. A pre-step to examining nano-structures is to generate them. For this project we are looking for a program that generates well-formed fullerenes. As the number of possible configurations is large, we need a program that is designed for speed, yet maintainable and configurable. As a starting point we have existing algorithms and programs, but would like to improve on these, which is not possible in their current state.

Activities: high performance computing, programming, computational chemistry

Contact: Kenneth Skovhede, skovhede@nbi.ku.dk

Area: Project Masters

Tags: fullerenes, hpc, programming