DID YOU KNOW? DTIC has over 3.5 million final reports on DoD funded research, development, test, and evaluation activities available to our registered users. Click HERE
to register or log in.
Advanced Simulation of Metal Clusters
Final rept. 1 Jun 1996-30 Nov 1999
CLARK ATLANTA UNIV GA DEPT OF PHYSICS
Pagination or Media Count:
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.
APPROVED FOR PUBLIC RELEASE