Supercomputational Science

Supercomputers in the Computational Sciences.- Supercomputing on Conventional Architectures.- Supercomputing with Novel Architectures.- Good Programming Techniques I: Testing and the Life Cycle of a Software Product.- Good Programming Techniques II: Test Case Design Methodologies.- Good Programming Techniques III: Non-Computer Based Testing.- Parallel Processing on Shared Memory Multi-User Systems.- Running FORTRAN Programmes in an OCCAM Environment.- Numerical Recipes for Supercomputers.- The NAG Library in a Supercomputing Environment.- Computer Simulation of Plasmas.- Computational Implementation of the R-Matrix Method in Atomic and Molecular Collision Problems.- Multitasking the Householder Diagonalization Algorithm on the CRAY X-MP/48.- Relativistic Atomic Structure Calculations I: Basic Theory and the Finite Basis Set Approximation.- Relativistic Atomic Structure Calculations II: Computational Aspects of the Finite Basis Set Method.- Vector Processing and Parallel Processing in Many-Body Perturbation Theory Calculations for Electron Correlation Effects in Atoms and Molecules.- Electron Correlation in Small Molecules and the Configuration Interaction Method.- Energy Minimization and Structure Factor Refinement Methods.- Molecular Dynamics Methods.- Molecular Dynamics of Protein Molecules.- Supercomputers in Drug Design.- Path Integral Simulations of Excess Electrons in Condensed Matter.- Computational Methods in Electronic Structure Calculations of Complex Solids.- Implementation of a Numerical Sea Model on a CRAY X-MP Series Computer.- River Flood Prediction: A Study in FORTRAN Optimization.- Supercomputing — A Forward Look.- Contributors.