Supercomputer Simulations in Chemistry: Proceedings of the Symposium on Supercomputer Simulations in Chemistry, held in Montreal August 25–27, 1985, sponsored by IBM-Kingston and IBM-Canada

Front Matter....Pages I-V
Some Aspects on the History of Computational Quantum Chemistry in view of the Development of the Supercomputers and Large-Scale Parallel Computers....Pages 1-48
Japanese Supercomputers and Molecular Orbital Calculations....Pages 49-54
Experiences with the Cyber 205 for Quantum Chemical Calculations....Pages 55-74
Molecular Structure Calculations on the Cray-XMP and Cyber 205 Supercomputers at NASA AMES....Pages 75-97
The Study of Molecular Electronic Structure on Vector and Attached Processors....Pages 98-129
Large Scale Computations on the Loosely Coupled Array of Processors....Pages 130-164
Converged Calculations of Rotational Excitation and V-V Energy Transfer in the Collision of two Molecules....Pages 165-197
Parallelism in Conformational Energy Calculations on Proteins....Pages 198-213
Algorithms for Supercomputers....Pages 214-223
Parallel Computing from Fermion Systems to Hydrodynamics: Water as an Example....Pages 224-245
Supercomputer Simulations in Solid State Chemistry....Pages 246-260
MD Simulations of the Effect of Pressure on the Structural and Dynamical Properties of Water and Aqueous Electrolyte Solutions....Pages 261-279
Vector and Parallel Computers for Quantum Monte Carlo Computations....Pages 280-293
Selected Computing Problems in High Energy Physics....Pages 294-304
The Solution of the Seismic One Way Equation on Parallel Computers....Pages 305-312