A puzzle in theoretical chemistry has been solved at TU Wien: A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy. Why can ...
In this paper, we propose a method to very roughly estimate the final energy during local optimization, and we show that the total computational cost can be reduced by controlling the local ...
Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of 1,000-plus years, tried to make gold by combining things like lead, mercury, ...
Scientists of the Far Eastern Federal University (FEFU) have used a unique mathematical model to calculate the data of 3D images of defects in the volume of transparent functional materials. The ...
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