University of Copenhagen Department of Mathematical Sciences
Natalie Gilka
Postdoc
Department of Mathematical Sciences
University of Copenhagen
Universitetsparken 5
2100 Copenhagen Ø
Denmark
natalie@math.ku.dk
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.
Biography
Currently Postdoc at the Department of Mathematical Sciences in Copenhagen (Nov 2008 - present)
11/2008 - present Postdoc with Jan Philip Solovej at the University of Copenhagen (Denmark)
at the Department of Mathematical Sciences
Funded by a Postdoc scholarship from the DAAD (German Academic
Exchange Service)
01/2007 - 09/2008 Extended stay at the University of
Warwick (finishing German PhD in 06/2008)
03/2006 - 12/2006 Research visit with Peter R. Taylor at the University of
Warwick (UK - Department of Chemistry)
Funded by the Marie Curie Research Network NANOQUANT as a Marie
Curie Research Fellow
10/2003 - 06/2008 PhD studies with Christel M. Marian (University of
Düsseldorf, Germany), completion with summa cum laude Funded for a period of two years by a Chemiefonds
scholarship of the "Verband der Chemischen Industrie e.V." (consortium
respresenting the German chemical industry)
08/2001 - 07/2002 Studies and first research experiences
(with Thom H. Dunning) at the University of North Carolina at Chapel Hill (USA)
Funded (9 months) by a stipend from the DAAD (German Academic Exchange Service)
10/1998 - 09/2003 Studies in chemistry at the University of
Düsseldorf (Germany), completion with Diploma
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.
Present
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.
Publications
J. Tatchen, N. Gilka, C. M. Marian, Intersystem Crossing
Driven by Vibronic Spin-Orbit Coupling: A Case Study on
Psoralen, Phys. Chem. Chem. Phys. 9(38), 5209-5221 (2007).
N. Gilka, J. Tatchen, and C. M. Marian, The
g-tensor of AlO: Principal Problems and First Approaches,
Chem. Phys. 343(2-3), 258-269 (2008).
N. Gilka, P. R. Taylor, and C. M. Marian,
Electron Spin-Spin Coupling from Multireference CI Wave
Functions, J. Chem. Phys. 129(4), 044102-1-044102-19
(2008).
C. M. Marian and N. Gilka, Performance of the Density Functional
Theory/Multireference Configuration Interaction Method on
Electronic Excitation of Extended π-Systems, J. Chem. Theory
Comput. 4(9), 1501-1515 (2008).
N. Gilka, Bounds on Diatomic Molecules in a Relativistic Model,
J. Math. Phys. 51(3), 032303-1-032303-13 (2010).
D. Ganyushin, N. Gilka, P. R. Taylor, C. M. Marian, and F. Neese,
The Resolution of the Identity Approximation for Calculations of
Spin-Spin Contribution to Zero-Field Splitting Parameters,
J. Chem. Phys. 132(14), 144111-1-144111-11 (2010).