Combining real-time dynamics with semiempirical methods

Our goal is to develop a new tool for efficient modeling of electron transfer processes in different chemical and biological systems. Studying dynamic properties of systems with thousands of atoms is still not achievable with ab-initio electronic structure methods. However, semiempirical electronic structure methods can easily achieve that goal. We have developed a new method by combining semiempirical Hartree-Fock with real-time dynamic to study electron dynamic in large systems. A future goal would be to implement nuclear dynamics in combination with electron dynamics to model nonadiabatic electron transfer processes . Our initial implementation is based on NWChem. We want to take advantage of the parallel computing framework of NWChem to make our code capable of treating systems with ~100000 atoms.

Email me for the code if you are interested!

You can download it from https://github.com/SoumenChem/semiemp as well.