Workshop was held October 9 & 10, Lawrence Berkeley National Lab
Browse the report: html version
"Fundamental Challenges in Electron-Driven Chemistry"
The purpose of the workshop was to bring together researchers from the AMO theory and quantum chemistry communities to discuss various problems in electron and photon initiated chemistry whose solution will require the combined expertise of both disciplines. In various types of “chemistry in extreme environments”, it is the collisions of electrons with atoms and molecules that play a central role in creating the energetic and/or reactive species that are key to understanding the subsequent plasma and surface chemistries. Examples of such extreme environments include the low temperature, high density plasmas used in the processing of semiconductors and other materials, radioactive waste storage tanks, plasma destruction of toxics and waste remediation and the edge regions of fusion plasmas – all of which are important to DOE.
The Born-Oppenheimer approximation is a paradigm for much of modern theoretical chemistry in which the calculation of potential energy surfaces (quantum chemistry) and the determination of rates (chemical dynamics) are distinct disciplines. However, in electron initiated chemistry, electronic structure and dynamics are inseparable; indeed, at the collision energies relevant to low temperature plasmas, the colliding electrons are indistinguishable from those of the target molecules so that electron correlation and collision dynamics are the same problem. The workshop focused on the following questions:
What are the necessary steps that must be taken to foster a more meaningful collaboration between AMO theory and quantum chemistry?
Is it feasible to think about a directed computational effort for solving “continuum electronic structure” problems?
How do we take advantage of the newest technologies and largest scale of facilities to address scientifically important problems that would otherwise remain outside the realm of possibility?
Klaus Bartschat <firstname.lastname@example.org>
Friday, October 9th (B50A-5132)
8:30 Session I – The Need for Understanding of Electron and Photon Induced Chemistry
8:30 – 8:45 Introduction: Chemistry in Extreme Environments Bill McCurdy
8:45 – 9:30 Requirements for Plasma Processing of Materials Mark Kushner
(Smaller version of same talk, without a few photos)
9:30 – 10:15 Requirements for Environmental Remediation Thom Orlando
(also Summary Slides)
10:15 – 10:30 Break
10:30 – 12:00 Round Table Discussion
12:00 – 1:00 Hosted Lunch
1:00 Session II – Continuum Electronic Structure: The Interface between Electron Dynamics and Quantum Chemistry
1:00 – 1:15 Introduction and Overview Barry Schneider
1:15 – 2:00 Continuum Electronic Structure: The State-of-the-Art Vince McKoy
2:00 – 2:30 Electron and Photon Initiated Chemistry: UK Perspective Jonathan Tennyson
2:30 – 2:45 Break
2:45 – 3:30 Trends in Modern Electronic Structure Theory Thom Dunning
3:30 – 5:00 Second Round Table Discussion
Saturday, October 10th (B54 – Perseverance Hall)
8:30 – 10:00 Summary of Themes of the first day and Round Table on the Outstanding Challenges in Electron Dynamics
10:00 – 10:15 Break
10:15 – 12:00 Preparation of Outline of Draft Report Outline and Language
12:00 – 1:00 Hosted Lunch
1:00 – 2:00 Final Discussions