Association for Computing Machinery
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. The authors present novel data-parallel algorithms for computing lattices of MOs on modern Graphics Processing Units (GPUs) and multi-core CPUs.