The research carried out in the Electronic Structure Lab is focused on development of methods for simulations of materials properties and their applications. A large component of the work is on the studies of materials related to clean energy. The simulations are done using density functional theory, which includes studies on ground and excited states, optical, magnetic, and vibrational properties of materials. Some of the current projects are simulations of the excited states of organic light-harvesting molecular materials, their interaction with the environment, charge transfer characteristics, adaptation of the codes for large applications, and also on the application of the self-interaction correction to electronic structure.
Dr. Tunna Baruah, Professor
Dr. Rajendra Zope,Associate Professor
Postdoctoral Associate: Dr. Yoh Yamamoto, Dr. Po-Hao Chang
PhD. Students: Peter Ufondu, Carlos Diaz, Sharmin Akter, Selim Romero, Prakash Mishra
MS Students: Zachary Buschmann
- Density functional theory based studies on the photo-induced charge transfer properties of light harvesting systems.
- Fermi-orbital based Self-Interaction Correction applied to molecules and clusters.
- Development of methods for simulation of light harvesting systems in an environment.
- Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT, T. Baruah, A. Garnica, M. Paggen, L. Basurto and R. R. Zope , J. Chem. Phys. 144, 144304 (2016).
- Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna, L. Basurto, R. R. Zope, and T. Baruah, Chemical Physics 469, 1 (2016).
- Site specific atomic polarizabilities in endohedral fullerenes and carbon onions, Rajendra R. Zope, S. Bhusal, L. Basurto, Tunna Baruah, and Koblar Jackson, J. Chem. Phys. 143, 084306 (2015).
- Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules, M. R. Pederson, T. Baruah, D-Y. Cao, L. Basurto, Journal of Chemical Physics, 144, 164117 (2016).