Computational methods in electron-driven chemistry

Daniel Horner, University of California, Berkeley

The area of electron-driven chemistry deals with the interaction of free electrons with atoms and molecules. The research areas and applications range from microelectronics fabrication and plasma physics to radiation damage in biological systems and materials. Our aim is to understand the details and mechanisms of these important processes.

One such process is ionization by electron impact in atoms. Previous work in electron-impact ionization has allowed only one electron in the target to interact with the incident free electron, and treating others in an approximate and average way. However, processes involving a multi-electron target involve products and mechanisms not possible for a target with only one active electron. We have chosen to focus on helium, with two active electrons, as it is the simplest multi-electron target. To study this process, we have developed methods to compute the full quantum wave function and extract the physical scattering and ionization information.

To have a complete picture of electron-driven processes, it is important to also understand electron excitation and ionization through interaction with light. One challenging aspect, where we are currently researching, and obtaining promising results, is double photo-ionization in molecules.

We approach all of these problems by combining formal quantum theory, numerical methods, and high performance computing resources. Through advances in each of these areas we continue to expand the number and complexity of systems we can explore computationally. Thus we continue to gain insight into the area of electron driven chemistry.

Abstract Author(s): Daniel A. Horner