Accession Number:

ADA379452

Title:

Advanced Simulation of Metal Clusters

Descriptive Note:

Final rept. 1 Jun 1996-30 Nov 1999

Corporate Author:

CLARK ATLANTA UNIV GA DEPT OF PHYSICS

Personal Author(s):

• Wang, Xiao-Qian

Report Date:

1999-11-30

Pagination or Media Count:

7.0

Abstract:

In an effort to develop efficient ON first-principles calculation algorithms, we devised the approach using wavelets as basis functions of electronic structure calculation. The theory of wavelets allows one to apply a multi-scale multiresolution analysis to problems that exhibit widely varying length scales. Furthermore, the dual localization property of the wavelet basis is useful for improving the existing N methods that are yet based solely on the real-space locality. Our application O this idea to the density-functional molecular dynamics method leads to a robust algorithm, which holds potential to extend the applicability of the current first-principles methods to systems an order of magnitude large. On the other hand, we have developed an approach to the development of reliable pair-functional interatomic potentials for monoatomic metals based on fitting to a large set of experimental and ab initio data. In connection with the construction of improved and accurate semi-empirical models, we have investigated the simulation tools such as hyper-Molecular Dynamics, generalized simulated annealing for global optimization, finite-difference method for calculating non-linear static third-order polarizabilities.

Descriptors:

• *METALS
• *WAVELET TRANSFORMS
• *MOLECULAR DYNAMICS
• ALGORITHMS
• NONLINEAR OPTICS
• FINITE DIFFERENCE THEORY
• ELECTRONIC STATES

Subject Categories:

• Physical Chemistry
• Properties of Metals and Alloys

Distribution Statement:

APPROVED FOR PUBLIC RELEASE