The Atomic Blueprint: Algorithmic Breakthrough Unlocks Materials Path to Sustainable Technologies
10th July 2023
Publishing in the journal Nature, the Liverpool researchers have shown that a mathematical algorithm can guarantee to predict the structure of any material just based on knowledge of the atoms that make it up.
Developed by an interdisciplinary team of researchers from the University of Liverpool’s Departments of Chemistry and Computer Science, the algorithm systematically evaluates entire sets of possible structures at once, rather than considering them one at a time, to accelerate the identification of the correct solution.
This breakthrough makes it possible to identify those materials that can be made and, in many cases, to predict their properties. The new method was demonstrated on quantum computers that have the potential to solve many problems faster than classical computers and can therefore speed up the calculations even further.