Gordon Group Research Interests
The research performed by the ISU quantum chemistry group can be divided into two branches: Applications and theory development. The Gordon group uses, develops, maintains and distributes (free of charge) the electronic structure suite of programs called GAMESS (General Atomic and Molecular Electronic Structure System). Because GAMESS is distributed freely, the development of the code benefits from contributions from many collaborators located around the world, in academia, government laboratories and industry. Among the many features of GAMESS, the most exciting are its enhanced performance due to a fully parallel implementation and the advantage it takes of modern graphics methods. The main interests of the group are:
Applications.
- Analysis of bonding patterns in complex systems;
- Applications of the Fragment Molecular Orbital (FMO):
- Modeling of heterogeneous catalysis and surface phenomena;
- Modeling of ionic liquids with energetic applications;
- Using the Effective Fragment Potential Method to model solvent interactions;
- Excited states, photochemistry, conical intersections;
- Heterogeneous catalysis;
- Surface phenomena;
- Ionic liquids properties and behavior;
- Endothermic fuels;
Theory.
- Development and implementation of analytic gradients and Hessians for diverse methodologies;
- Development of fragmentation methods such as EFP, FMO and EFMO;
- High performance computing:
- Performance analysis of alternative computer architechtures such as GPU, ARM, FPGA on quantum chemistry methods;
- Analysis of energy/power consumption of computer architechtures vs. time to solution: Addressing Dennard's law;
- Implementation of resolution of the identity methods;
- Redesign of existing algorithms for massively parallel and modern architechtures;
- Development of the C++ library - libcchem - for fast quantum chemistry;