Quantum chemistry of extended systems

Our expertise covers a wide range of many-electron methods including approximate and rigorous density functional theory (DFT), configuration-interaction (CI), many-body perturbation (MBPT), and coupled-cluster (CC) theories. We have extended many of these methods to infinitely extended periodic systems (such as polyethylene, polyacetylene, and polydiacetylene) to understand their structural and spectroscopic properties (infrared and Raman spectra, photoelectron spectra, inelastic neutron scattering).