Electron and Photon Initiated Chemistry (EPIC) Workshop  
Workshop was held October 9 & 10, Lawrence Berkeley National Lab
 
  
Final Report
"Fundamental Challenges in Electron-Driven Chemistry"
Browse the report: html version
Download:  Microsoft Word, Office 97 version
Or Download:  Rich Text file (*.rtf) generated from Microsoft Word

Purpose of the EPIC workshop
 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?

 
Also: presentations from the workshop:

Notes on report + recommendations and summary of themes [from Saturday Morning] (PowerPoint)

Introductory talk on Electron and Photon Initiated Chemistry -- Bill McCurdy

Ab-Initio Electron-Molecule Scattering: A Brief History  -- Barry Schneider

Modeling and Simulation of Plasma Processing: Status and Data Requirements -- Mark Kushner  (a link to .pdf file)

Electron and Photon Induced Chemistry: Relevance to Environmental Remediation -- Thom Orlando

Summary Slides on Electron Initiated Environmental Chemistry --  Thom Orlando


Attendees
Klaus Bartschat <kb0001r@acad.drake.edu>
Ali Belkacem <abelkacem@lbl.gov>
Jonathan Carter <jtcarter@lbl.gov>
David Dixon <david.dixon@pnl.gov>
Thom Dunning <thom.dunning@pnl.gov>
Michel Dupuis <michel.dupuis@pnl.gov>
Stephen Gray <gray@erwin.tcg.anl.gov>
Andy Hazi <hazi1@llnl.gov>
Martin Head-Gordon <mhg@bastille.cchem.berkeley.edu>
Bill Isaacs <waisaacs@lbl.gov>
Ken Jordon <jordan@a.psc.edu>
Mark Kushner <mjk@uiuc.edu>
Byron Lengsfield <bbyron@almaden.ibm.com>
Bob Lucchese <lucchese@mail.chem.tamu.edu>
Vince McKoy <mckoy@cco.caltech.edu>
Bill Miller <miller@neon.cchem.berkeley.edu>
Jeff Nichols <jeff.nichols@pnl.gov>
Tom Orlando <thomas.orlando@pnl.gov>
Tom Rescigno <tnr@llnl.gov>
Barry Schneider <bis@bohr.mps.nsf.gov>
Jack Simons <simons@chemistry.chem.utah.edu>
Jonathan Tennyson <j.tennyson@ucl.ac.uk>
Bill McCurdy <cwmccurdy@lbl.gov>
 

 Agenda

Friday, October 9th (B50A-5132)

8:30 Session IThe 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 IIContinuum 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

2:00 Adjourn