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Schedule

Wednesday August 14
12:00-1:20 Lunch
1:20-1:25 Welcome and Aim of the Workshop 
Ann Mattsson, Organizer, Dept. 1114, SNL
1:25-1:35 Welcome and Overview of the Computer Science Research Institute 
Bill Camp, Director, Computation, Computers & Math, SNL
1:35-1:45 Welcome 
Al Romig, Vice President, Science, Technology, & Partnerships, SNL
1:45-1:55 Welcome 
Tom Hunter, Senior Vice President, Information, Computation and Engineering Sciences, SNL
1:55-2:15 Opening Remarks
Walter Kohn, UCSB 
2:15-2:25 Organization of the Workshop
Ann Mattsson, SNL
Session I - Deficiencies of Current Approximate Functionals I
2:25-3:00 Session Introduction
Mike Teter, Cornell
3:00-3:30 Break
3:30-3:55 How general are hybrid functionals?
Anne M. Chaka, National Institute of Standards and Technology
3:55-4:20 Calculating the Vacancy Formation Energy in Metals: Pt, Pd and Mo
Thomas R. Mattsson, Sandia National Laboratories
4:20-5:20 3-5 minutes Poster Presentations (12 presentations) 
5:20-5:40 Free Time
5:40-5:45 Welcome 
Julia Phillips, Director, Physical & Chemical Sciences Center, SNL
5:45-6:15 Reception
6:15-8:00 Dinner
8:00- Poster Session & Informal Discussions, Evening snack

Thursday August 15
7:30-8:30 Breakfast
Session II - Deficiencies of Current Approximate Functionals II
8:30-8:55 Experiences with Hybrid DFT and Inorganic Materials
Richard Martin, Los Alamos National Laboratories
8:55-9:20 Performance of Density Functionals Compared to the Quantum Monte Carlo Method: Case Study of H2 Adsorptions on Silicon
Peter Kratzer, Fritz-Haber-Institut, Germany
9:20-9:45 Applications of DFT to Chemical, Materials, and Biological Systems: Successes, Failures, Ideas for Improvements
William Goddard III, California Institute of Technology
9:45-10:15 Break
10:15-10:40 The Importance of Surface Self-Energy in Metal/Metal-Oxide Adhesion
Dwight R. Jennison, Sandia National Laboratories
10:40-11:05 "Open Mic", Informal Discussions
Session III - Strategies for Developing Improved Functionals I
11:05-11:50 Session Introduction: Strategies for the Development of New Density Functionals for the Exchange-Correlation Energy
John Perdew, Tulane University
11:50-12:00 Free Time
12:00-1:30 Lunch
1:30-2:05 Local Hybrid Functionals and Hybrid Functionals from Screened Coulomb Potentials 
Gustavo E. Scuseria, Rice University
2:05-2:40 Exchange-Correlation Potentials: A New Method for Calculating the Exchange Correlation Potentials from Functionals of Orbitals and for Performing Conventional Density Functional Calculations with Correct Long Range Potentials
Weitao Yang, Duke University
2:40-3:15 Polarization without Surfaces: The Need for Current-density Functional Theory
Kieron Burke, Rutgers University
3:15-3:45 Break
3:45-4:20 Subsystem Functionals in Density Functional Theory
Ann E. Mattsson, Sandia National Laboratories
4:20-4:55 Correlation Potentials from Integral Formulation of Density Functional Perturbation Theory
Mel Levy, North Carolina A&T State University
4:55-5:30 Phase-space Functions and Energy Densities
Michael Springborg, University of Saarland, Germany
5:30-5:45 Free Time
5:45-6:15 Reception
6:15-8:00 Dinner
8:00- Informal Discussions, Poster Session and Evening snack

Friday August 16
7:30-8:30 Breakfast
Session IV - Strategies for Developing Improved Functionals II
8:30-9:05 Optical Spectrum of Semiconductors by Time-dependent Density-funcitonal Theory with the Exact-exchange Method
Yonghoon Kim, California Institute of Technology
9:05-9:40 Density-functional Theory for the Hubbard Model: Numerical Results for the Luttinger Liquid And Mott Insulator
Klaus W. Capelle, Universidade de Sao Paulo, Brazil
9:40-10:15 A Simple Way to Construct the Exact Optimized Effective Potential for Orbital Functionals, Including Exact Exchange
Stephan Kuemmel, Tulane University
10:15-10:45 Break
10:45-11:45 Mike Teter, John Perdew - Recap, Summary, and Concluding Remarks, 
General Discussion
11:45-12:00 Free Time
12:00-1:30 Lunch
1:30 Departure


Send Comments to: Bernadette Watts
Modified on:  September 26, 2002