My Doctoral 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
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.
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.
… to be continued
Publications
The content of my thesis has also been published in three research papers:
