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Optimization of Total Energy and Reduction of Computer Resources in Some Applications of the Ab-initio LMTO Package

Kamieniarz Grzegorz, Sobczak Paweł

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 backgrou ...