New quantum algorithm solves critical quantum chemistry problem through adaptation along a geometric path

A team of researchers from the U.S. Department of Energy’s (DOE) Brookhaven National Laboratory and Stony Brook University have devised a new quantum algorithm to compute the lowest energies of molecules at specific configurations during chemical reactions, including when their chemical bonds are broken. As described in Physical Review Research, compared to similar existing algorithms, including the team’s previous method, the new algorithm will significantly improve scientists’ ability to accurately and reliably calculate the potential energy surface in reacting molecules.