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- Gerald Baumgartner, Alexander Auer, +15 authors Alexander Sibiryakov
- 2005

This paper provides an overview of a program synthesis system for a class of quantum chemistry computations. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. The input to the system is a a high-level specification of the computation, from which the system can synthesize high-performance parallel… (More)

- Gerald Baumgartner, David E. Bernholdt, +5 authors P. Sadayappan
- IPDPS
- 2002

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 physics. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. An overview is provided of the synthesis system under… (More)

- Daniel Cociorva, Gerald Baumgartner, +5 authors Robert J. Harrison
- PLDI
- 2002

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 of implementing the tensor contractions, representing different trade-offs… (More)

- Gerald Baumgartner, David E. Bernholdt, +7 authors P. Sadayappan
- SC
- 2002

This paper discusses an approach to the synthesis of high-performance parallel programs for a class of computations encountered in quantum chemistry and physics. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. An overview is provided of the synthesis system, that transforms a high-level… (More)

- Daniel Cociorva, J. W. Wilkins, +5 authors Robert J. Harrison
- HiPC
- 2001

The goal of our project is the development of a program synthesis system to facilitate the development of high-performance parallel programs for a class of computations encountered in computational chemistry and computational physics. These computations are expressible as a set of tensor contractions and arise in electronic structure calculations. This… (More)

- Alexander A. Auer, Gerald Baumgartner, +15 authors Rodney J. Bartlett
- 2006

As both electronic structure methods and the computers on which they are run become increasingly complex, the task of producing robust, reliable, high-performance implementations of methods at a rapid pace becomes increasingly daunting. In this paper we present an overview of the Tensor Contraction Engine (TCE), a unique effort to address issues of both… (More)

- Albert Hartono, Alexander Sibiryakov, +7 authors P. Sadayappan
- International Conference on Computational Science
- 2005

Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the Coupled Cluster method. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions, but the… (More)

- Albert Hartono, Qingda Lu, +8 authors P Sadayappan
- The journal of physical chemistry. A
- 2009

Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to… (More)

- Albert Hartono, Qingda Lu, +9 authors P. Sadayappan
- International Conference on Computational Science
- 2006

Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. Operation… (More)

- Marcel Nooijen
- 2002

A multireference variant of coupled cluster theory is described that applies to systems that can qualitatively be described by deleting two electrons from a closed shell determinant, for example biradicals, single bond breaking processes, or valence excited states. The theory can be generalized to arbitrary open-shell systems and takes a form that is akin… (More)