Many-Body Quantum Chemistry on Massively Parallel Computers
Justus A. Calvin, Chong Peng, Varun Rishi, Ashutosh Kumar, Edward F. Valeev
Abstract
The deployment of many-body quantum chemistry methods onto massively parallel high-performance computing (HPC) platforms is reviewed. The particular focus is on highly accurate methods that have become popular in predictive description of chemical phenomena, such as the coupled-cluster method. The account of relevant literature is preceded by a discussion of the modern and near-future HPC landscape and the relevant computational traits of the many-body methods, in their canonical and reduced-scaling formulations, that underlie the challenges in their HPC realization.
Topics & Concepts
Massively parallelChemistryRealization (probability)ScalingSupercomputerFocus (optics)Software deploymentComputational scienceComputer scienceParallel computingNanotechnologySoftware engineeringMathematicsStatisticsOpticsMaterials sciencePhysicsGeometrySpectroscopy and Quantum Chemical StudiesAdvanced NMR Techniques and ApplicationsAdvanced Chemical Physics Studies