University of Copenhagen
Department of Mathematical Sciences

Natalie Gilka

Department of Mathematical Sciences
University of Copenhagen
Universitetsparken 5
2100 Copenhagen Ø

Research Interests

I aim to understand matter at a fundamental level. To achieve this goal I move between theoretical chemistry, mathematics, and the computer implementation and application of the methods I develop. My research interests thus lie at the intersection of mathematics with the computational aspects of chemistry and physics, and with scientific computing. The main issue I am considering at this stage is: how can we establish mathematically what can be deduced from quantum mechanics about molecular systems? My current activities concern in particular what can be rigorously proved about interactions between atoms, this furthermore in an extension to a relativistic model. In the longer term I see my interests in a combination of this rigorous mathematical understanding with methods of computational chemistry and physics.


Currently Postdoc at the Department of Mathematical Sciences in Copenhagen (Nov 2008 - present)

Research Experience
A desire to pursue scientific investigation and a passion for the analytical approach led me early in my career to theoretical chemistry and my first experience of research with Prof. Thom H. Dunning at University of North Carolina, where we worked on a rigorous computational investigation of basis set dependencies in calculations on diatomic systems. For my Diploma studies I combined a theoretical investigation (in relativistic quantum chemistry) with program development in the intricate task of calculating reliable g tensors in near-degenerate states of diatomic systems, with particular emphasis on the molecule AlO. I then moved on to consider more complicated consequences of relativistic quantum mechanics for my PhD, deriving and implementing computationally for the first time the expressions for spin-spin coupling between electrons in elaborate correlated molecular electronic structure calculations, supervised by Prof. Christel M. Marian in Düsseldorf. This combination of theoretical and computational work was an excellent tool for extending and broadening my abilities. Furthermore, I spent part of my PhD with Prof. Peter R. Taylor at the University of Warwick, visiting his research group under funding from a Marie Curie Research Training Network. This gave me in-depth experience with applications and the computational exploitation of molecular symmetry, and with molecular integral evaluation.

My interest and growing familiarity with molecular quantum mechanics convinced me that I would benefit from developing my background further and acquiring a different, more mathematical perspective and attendant skills. I secured financial support from the DAAD to work here at the University of Copenhagen, with Prof. Jan Philip Solovej, looking into establishing estimates in diatomic systems: an interesting and challenging extension of my previous knowledge and understanding. I am very grateful for his hospitality and for the financial support that makes my stay here possible.

Last modified: April 2010.