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One of the major challenges of modern quantum chemistry (QC) is to apply it to large systems with thousands of correlated electrons and basis functions. The availability of supercomputers and development of novel methods are necessary to realize this challenge. In particular, we employ linear scaling Fragment Molecular Orbital (FMO) method which decompose the large system into smaller, localized fragments...
One of the major challenges of modern quantum chemistry (QC) is to apply it to large systems with thousands of correlated electrons and basis functions. The availability of supercomputers and development of novel methods are necessary to realize this challenge. In particular, we employ linear scaling Fragment Molecular Orbital (FMO) method which decompose the large system into smaller, localized fragments...
An essential need of the US Air Force is the discovery, development, and fielding of new, energetic materials for advanced chemical propulsion in space and missile applications. Some of the key factors driving the requirement for new chemical propellants include: a) improved performance, in terms of increased specific impulse and density, b) reduced sensitivity to external stimuli such as impact,...
Quantum chemistry applications such as the General Atomic and Molecular Electronic Structure System (GAMESS) that can execute on a complex peta-scale parallel computing environment has a large number of input parameters that affect the overall performance. The application characteristics vary according to the input parameters. This is due to the difference in the usage of resources like network bandwidth,...
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