Reliable Elecronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals

In this project, new algorithms and software will be developed for incorporating relativistic effects into molecular structure calculations performed with the software systems NWChem, Columbus, and MOLFDIR for massively parallel processor architectures. The development of a new generation of accurate relativistic pseudopotentials will be done principally at the Stevens Institute of Technology. The Columbus suite of computational chemistry programs will be optimized for operation on massively parallel computer systems at Ohio Sate University. A collaborative effort will be initiated with Pacific Northwest National Laboratory (Harrison) to implement new software on massively parallel computers and to develop algorithms for computing first and second derivatives of the energy with respect to molecular structure, which is critical for the prediction of optimum structures.

Institutions Involved

• University of Memphis
• Ohio State

Principal Investigators

Publications

Reports