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Cover page of first publication from my thesis

My PhD thesis

From Mathematical Models to Quantum Chemistry in Cluster Science

My PhD marked the beginning of my career as a Software Engineer. Equipped with prior knowledge in high-performance computing, Linux administration and bash scripting, I wrote my first program in C++. Keep reading if you’re interested in learning about this program and other research I conducted during my PhD. You can download a copy of my thesis here.


SPHERES is a program to optimise cartesian coordinates of clusters to find their most favourable arrangement with respect to a given 2-body potential. Simply said, it finds the optimal arrangements of spherical particles for particles that only interact fairly weekly, such as in clusters of rare gas atoms. The program uses optimisation techniques such as gradient-descent and Newton-Raphson methods from the machine learning library dlib.

optimised cluster structureoptimised cluster structureoptimised cluster structure
3D representations of cluster structures optimised with SPHERES.

Furthermore, the program is able to determine if a set of structures represented by cartesian coordinates contains duplicates. For this, a variety of properties are used, such as the structures energy and moment of inertia.

program flow
Optimisation and analysis flow in SPHERES.

… to be continued


The content of my thesis has also been published in three research papers:

  1. Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes
  2. From sticky-hard-sphere to Lennard-Jones-type clusters
  3. Gregory-Newton problem for kissing sticky spheres