Ultrafast complex molecular simulations by 'cutting up molecules'

Professor Stephan Irle and Yoshio Nishimoto at the Institute of Transformative Bio-Molecules (ITbM) of Nagoya University and Dr. Dmitri Fedorov of the National Institute of Advanced Industrial Science and Technology (AIST, Tsukuba) have developed a novel ultrafast quantum chemical method enabling rapid simulations of molecules containing more than a million atoms without detrimental loss in accuracy.