Parallel in time algorithms enable simulation of long-lasting chemical processes
Monday, January 27, 2014 - 07:00
in Physics & Chemistry
(Phys.org) —Molecular dynamics simulations often require too much time to be practical for simulating important chemical processes that take place on long timescales. Using EMSL-developed NWChem, researchers provided evidence that time integration algorithms working in parallel can significantly speed up computationally demanding molecular dynamics simulations, opening new avenues for studying complex, long-lasting chemical processes.