Today at Berkeley Lab

Fresh Math Approach Opens New Possibilities for Computational Chemistry

May 26th, 2017

A new mathematical “shortcut” developed by Lab researchers is speeding up molecular absorption calculations by a factor of five, so simulations that used to take 10 to 15 hours to compute can now be done in around 2.5 hours. These algorithms will be incorporated in an upcoming release of the widely used NWChem computational chemistry software suite later this year. More>