High Performance Correlated Electronic Structure Theory

Mark S. Gordon, Klaus Ruedenberg, James W. Evans, Michael W. Schmidt
Ames Laboratory

The focus of this talk will be on recent advances in correlated electronic structure theory and methods to make such highly computationally demanding calculations more efficient. Following an overview of the most common methods used for accurate electronic structure theory calculations, two general topics will be addressed. The first of these comprises approaches to make well correlated electronic structure methods scale with the number of available processors. The second topic concerns new approaches to attain the exact non-relativistic wavefunction at a small fraction of the computational cost of doing the complete calculation.