The computer resources needed to run the TB LMTO code have been reduced using a genetic algorithm in computations of the total energy requiring the interactive user-dependent mode. A computer program has been developed to search for the total energy minima and perform calculations in the background. The number of runs and output files is determined by the size of population and not by the number of scans of the configuration space.
|Optimization of Total Energy and Reduction of Computer Resources in Some Applications of the Ab-initio LMTO Package||2014-08-18|
Kamieniarz G. Musiał G.