GPU Computing Gems Emerald Edition

Chapter 5. Quantum Chemistry

Propagation of Electronic Structure on a GPU

Jacek Jakowski, Stephan Irle and Keiji Morokuma

In direct molecular dynamics (MD) methods the nuclei are moving classically, using Newton's equations, on the quantum mechanical potential energy surface obtained from electronic structure calculations [1] [2] and [3] . This potential energy surface is recalculated every time the nuclei change their positions, or as the chemists and physicists say, it is calculated “on the fly.” In order to compute a meaningful trajectory one has to perform several thousands of electronic structure calculations. The electronic structure is a central quantity that contains the information about forces acting on nuclei as well as the energy ...