Quantum Computers used for modelling coarse-grained intermolecular interactions

October 12, 2021

Simulations are proving to be an important aspect of modern science, with the aim to better understanding mother nature without costly experiments. There is no question that the chemical and pharmaceutical industries are interested in employing Quantum Computing. We report on an article focused on simulating interactions between molecules, which has largely been unexplored.

Variational quantum algorithms (VQAs) are proving popular in simulations of covalently bonded systems using full molecular orbital basis representations. The work outlined develops a coarse-grained representation
of the electronic response that is ideally suited for determining the ground state of weakly interacting
molecules using a VQA. The paper derives scaling behaviour for the number of circuits and measurements required. Demonstrated on the IBM stack, the results show that quantum computers can model Van der Waals interactions directly from zero-point quantum fluctuations.

For those who want to learn more, here is the link.