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

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