HyperLink   High performance computation and interactive display of molecular orbitals on GPUs and multi-core CPUs
Publication Year:
  John E. Stone, Jan Saam, David J. Hardy, Kirby L. Vandivort, Wen-mei Hwu, Klaus Schulten
  Proceeding GPGPU-2 Proceedings of 2nd Workshop on General Purpose Processing on Graphics Processing Units, 2009

The visualization of molecular orbitals (MOs) is important for analyzing the results of quantum chemistry simulations. The functions describing the MOs are computed on a three-dimensional lattice, and the resulting data can then be used for plotting isocontours or isosurfaces for visualization as well as for other types of analyses. Existing software packages that render MOs perform calculations on the CPU and require runtimes of tens to hundreds of seconds depending on the complexity of the molecular system.