The Tensor Contraction Engine (TCE) is a domain-specific compiler for implementing complex tensor contraction expressions arising in quantum chemistry applications modeling elect...
This paper discusses a program synthesis system to facilitate the generation of high-performance parallel programs for a class of computations encountered in quantum chemistry and...
Gerald Baumgartner, David E. Bernholdt, Daniel Coc...
The accurate modeling of the electronic structure of atoms and molecules involves computationally intensive tensor contractions involving large multi-dimensional arrays. The effi...
Daniel Cociorva, Xiaoyang Gao, Sandhya Krishnan, G...
This paper presents a technique for memory optimization for a class of computations that arises in the field of correlated electronic structure methods such as coupled cluster and...
A. Allam, J. Ramanujam, Gerald Baumgartner, P. Sad...
Abstract. Empirical optimizers like ATLAS have been very effective in optimizing computational kernels in libraries. The best choice of parameters such as tile size and degree of l...