Using Quskit, DiNT and implementing the Hellman Feynman theorem for the computation of molecular dynamics. (Argonne National Lab research experience)
This past summer I was privileged enough to work at Argonne national lab. There I worked on computational chemistry and my main project was on molecular dynamics using Qiskit. Qiskit is a powerful computational framework developed by IBM for the purpose for quantum computing. It gives the user access to quantum simulators and Quantum computers across the globe. Using DiNT(Direct Nonadiabatic trajectories),a program designed for classical molecular dynamics, and Qiskit we develope a hybrid program to compute the trajectories of diatomic molecules. I shall share some of my results and experiences during my time at Argonne.