Developing real-time nonadiabatic ab initio molecular dynamics methods

We work on developing real-time nonadiabatic ab initio molecular dynamics methods to address challenging questions in very large molecular systems. We use DFTB+ and NWChem as the platform to develop our codes.

Related Publications

1. T. Yu*, D. Lingerfelt*, J. Jakowski*, P. Ganesh, B. Sumpter “Electron-Beam-Induced Molecular Plasmon Excitation and Energy Transfer in Silver Molecular Nanowires” submitted to J. Phys. Chem. C
2. D. Lingerfelt*, T. Yu*, A. Yoshimura, P. Ganesh, J. Jakowski, B. Sumpter “Nonadiabatic Effects on Defect Diffusion in Silicon-Doped Nanographenes” submitted to Nano. Lett.