Advanced Methods for Electronic Structure

This project will advance the capabilities of quantum chemical methods to describe efficiently and with controllable accuracy the electronic structure, statistical mechanics, and dynamics of atoms, molecules, and clusters. The software development effort will focus on the speed and scaling with respect to system size of electronic structure methods, the elimination of basis set error from all-electron calculations, the advancement of density functional methods, and improved descriptions for open-shell systems including excited states and electron correlation. Novel models and methods will be developed and implemented for use on massively parallel computers with the NWChem computational chemistry software package and other existing computational chemistry packages.

Institutions Involved

• Pacific Northwest National Laboratory -> Oak Ridge National Laboratory
• Lawrence Berkeley National Laboratory

Principal Investigators

Publications

Reports