The editors of PCCP (the physical chemistry journal of the Royal Society of Chemistry) have selected the paper
“Extended Hamiltonian Molecular Dynamics: Semiclassical Trajectories with Improved Maintenance of Zero Point Energy,” Yinan Shu, Sijia S. Dong, Kelsey A. Parker, J. Lucas Bao, Linzao Zhang, and Don Truhlar, Physical Chemistry Chemical Physics 20, 30209-30218 (2018). doi.org/10.1039/C8CP04914A
for the the themed collection "2018 PCCP HOT Articles”.
Classical molecular dynamics is one of the most widely employed simulation tools in physical chemistry. A long-standing problem in classical molecular dynamics simulations is the inability of classical mechanics to maintain zero point energy in the vibrational modes. There have been many attempts to overcome this deficiency, but no practical and completely satisfactory method has emerged. This article shows how the problem can be tamed by presenting a very simple extended Hamiltonian goes a long way toward solving the problem. The paper is of broad interest because the method can be applied even to the most complex problems for which classical simulations are currently employed.
February 6, 2019