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 nonrelativistic wavefunction at a small fraction of the computational
cost of doing the complete calculation.
