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Integrating the QMR method with first principles material science application code
First principles methods are used to aid the material designers and metallurgists in the investigation and design of new materials. These methods suffer from a divergent O(N{sup 3}) scaling which restricts the problem sizes that can be addressed. It will be demonstrated that the O(N{sup 3}) scaling problem can be overcome by employing real-space multiple scattering techniques to calculate the scattering properties, combined with the QMR algorithm. By incorporating the QMR method into our real-space multiple scattering code, we observed O(N) scaling for the large problem sizes of interest. This advancement will provide researchers with the necessary tools to treat large systems