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Space-Time Trade-Off Optimization for a Class of Electronic Structure Calculations

Daniel Cociorva, Gerald Baumgartner, Chi-Chung Lam, P. Sadayappan, J. Ramanujam, Marcel Nooijen, David E. Bernholdt, Robert J. Harrison

The accurate modeling of the electronic structure of atoms and molecules is very computationally intensive. Many models of electronic structure, such as the Coupled Cluster approach, involve collections of tensor contractions. There are usually a large number of alternative ways …