Efficient Modeling of Large Molecules: Geometry Optimization Dynamics and Correlation Energy

摘要

The original grant proposal comprised three parts, two of which were continuations of previous successful projects. The first project involves more efficient optimization techniques for very large molecules (containing several thousand atoms). The second is the development of algorithms for molecular dynamics in internal coordinates. The third project involves the efficient calculation of correlation energies for large (a few hundred atoms) molecules. This report summarizes our work in all three areas. Progress has been excellent throughout.