Molecules as electronically open quantum systems

To control chemistry we must understand it, and this requires a fundamental quantum mechanical description. Today we have a highly mature state of accurate quantum chemical modeling of molecules.

A central assumption in these models is that the molecules have a fixed number of electrons, i.e., that they are electronically closed.

Recent experiments show great promise for probing chemical understanding and inducing chemical reactivity by passing a current of electrons through the molecule. Hence, quantum chemical models which can treat molecules as electronically open quantum systems are urgently needed.

The mission of OpenQuantum is to establish the field of electronic wave function theory for electronically open systems.

I will establish high-level models within the open quantum system formalism and develop it into a validated computational toolbox.

Computationally efficient and versatile wave function implementations connected to multiscale environment models provide tools for investigating ground and excited state properties under open conditions.

I will provide a detailed theoretical and computational description of how molecules are modified through electric currents, and explore possibilities that emerge in chemistry through fundamental knowledge of molecules as open quantum systems.

The new methodologies and insight that OpenQuantum will bring are crucial to push the underlying understanding of excited states and redox stability of open molecules toward the use of electric current to catalyze and modify chemical reactions.