Tuesday, July 15

3:15 PM-5:15 PM
Building 200, Room 2

The Development of O(N), First Principles, LDA Based Electronic

In this minisymposium, experts in materials modeling will present new parallel quantum mechanical, local density approximation (LDA) materials application codes based on advanced computational and applied mathematical techniques. These techniques include the use of wavelets, multigrid, adaptive coordinate transformation and an approach similar to the fast multiple moment method. The introduction of massively parallel supercomputers has spawned the development of new parallel LDA real-space methods that approach linear scaling with the number of atoms comprising the system. These new methods overcome the poor cubic scaling of previous LDA based methods which drastically restricts its domain of applicability. These new methods can be used to realistically simulate materials properties that depend on large system sizes.

Organizer: William A. Shelton
Oak Ridge National Laboratory

3:15 Interpolating Wavelet-Like Bases for Calculations with Continuous Fields
Tomas Arias, Massachusetts Institute of Technology
3:45 ACRES: Adaptive Coordinate Real-Space Electronic Structure
Efthimios Kaxiras and Norman Modine, Harvard University
4:15 A Real-Space Multigrid Approach to Large-Scale Electronic Structure Calculations
Jerzy Bernholc, E. L. Briggs, D. J. Sullivan, C. J. Brabec, and M. Wensell, North Carolina State University
4:45 \vartheta (N) Local Spin Density Calculations Using the Multiple Scattering Method
Donald M. C. Nicholson, Oak Ridge National Laboratory; William A. Shelton, Organizer; and Y. Wang and G. M. Stocks, Oak Ridge National Laboratory

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MMD, 3/13/97
tjf, 5/28/97
MMD, 6/3/97