A Fresh Math Perspective Opens New Possibilities for Computational Chemistry
Friday, May 19, 2017 - 15:51
in Physics & Chemistry
A new mathematical "shortcut" developed by Berkeley 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 approximately 2.5 hours. These algorithms will be incorporated in an upcoming release of the widely used NWChem computational chemistry software suite later this year.