The Chemistry and Physics Departments at University of California, Irvine,
announce a workshop from Friday March 26 to Sunday (noon) March 28,1999,
after the conclusion of the Anaheim ACS meeting. The workshop will take
place at Hotel Laguna in Laguna Beach, CA. There will be lecture sessions
with invited speakers (SEE BELOW) as well as a poster session.
Details on location, registration, etc. are available on our web site
http://www.chem.uci.edu/zot/DFT
You may also contact the conference secretary, Ms. Diane Stathakis, at
[log in to unmask]
Organizers: Benny Gerber, Mark McGrath, Alexei Maradudin, Douglas L. Mills,
Douglas Tobias, Max Wolfsberg
TENTATIVE SCHEDULE
Friday, A.M. BASIC THEORY
Lu Sham
"What We Know About the Density Functionals"
Emily A. Carter
"Improvements to Current Brands of Density Functional Theory: Explicit
Local Correlation, Linear Scaling, and Reconsidering Hohenberg-Kohn DFT"
Martin Head-Gordon
"The Energy Renormalization Group Method"
Hardy Gross
"Density-functional Approach to Excited States and Time-dependent Phenomena"
Friday, P.M. NOBEL LECTURE
Walter Kohn
"Electronic Structure of Matter: Wave Functions and Density Functionals"
Friday, P.M APPLICATIONS I
A. Rappe
"Exploring Molecule-surface Interactions with DFT"
Matthias Scheffler
"Towards a First-principles Theory of Thermodynamics of Adsorption and of
Crystal Growth"
T. Ziegler
"A Combined Static and Dynamic Density Functional Approach to Elementary
Reaction Steps in Catalysis"
Saturday, A.M. APPLICATIONS II
Steve Louie
"Status of Electronic Properties Calculation of Materials."
Rich Friesner
"Large Scale Correlated Ab-initio Electronic Structure Calculations"
D. Salahub
"DFT, H-bonds, and Aspects of Enzyme Mechanisms"
Ken Houk
"Explorations of Organic Reactions Involving Diradical Intermediates with
DFT and CASSCF Methods"
Peter Feibelman
"Viewing Surface Diffusion Data Through DFT Calculations"
Saturday, AFTERNOON OPEN FOR INFORMAL DISCUSSIONS
Saturday , EVENING POSTER SESSION AND BANQUET
Sunday, A.M. AB INITIO MD
Mike Klein
"Weak Acids, Strong Acids, and Super Acids: Some Insights from Ab-initio
Molecular Dynamics"
Mario Parrinello
"Ab-initio Simulation of Water and Water Solutions"
Mark Tuckerman
"New Developments in Ab-initio Path Integrals and in the Treatment of
Reduced Periodicity in Plane-Wave Based Density Functional Calculations"
John Weare
"Plane-wave Basis for Ab-initio Molecular Dynamics Simulations of Elements
with Tightly Bound Electrons (e.g. Transition Metals, Fluorine)"
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