Dr. R.W.A. Havenith

Dr. R.W.A. Havenith's picture
Tenured Staffmember
About Me: 

I am a tenured staffmember of the Theoretical Chemistry Group of the Zernike Institute for Advanced Materials, and I am Guest Professor at the University of Ghent.


Modeling and Theory in the FOM Focus group
The Modeling and Theory line focusses on the prediction of (material) properties from molecular structure using electronic structure methods, and on the prediction of the performance of the solar cell from material properties using an optoelectronic device model.
Relevant questions for a directed design of new photovoltaic materials are concerned with the relation between structure and photo-excitation, exciton mobility in polymers, electron/hole transfer in interfaces, and stability and durability. To answer these questions, state-of-the-art Density Functional Theory (DFT) and ab initio calculations will be performed. For interpretation of the results in terms of chemical concepts, Valence Bond theory will be used.

My main research interest is the application and development of ab initio methods for the calculation of molecular properties and to relate the properties to the electronic structure. An application I am interested in is the quantification of the aromaticity of organic and inorganic systems. Measures of the aromaticity are the strength of the induced current density by an external magnetic field and the resonance energy. The former can be calculated and visualised using response theory, the latter using Valence Bond theory. Another application is the calculation of photophysical properties of materials, and in particular unraveling the mechanism of singlet-fission.
I am an active developer of the GAMESS-UK program package, and of the Valence Bond program TURTLE (which is a part of GAMESS-UK). In my research, all kinds of methods are used (DFT, CASSCF, CASPT2, MRCI, CCSD, and VB). Program packages that we use in our group are MOLCAS, DALTON, GAMESS-UK, TURTLE, COLUMBUS, ACES III, NWCHEM, TurboMole, SYSMO, and CRYSTAL.