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- Gerald Baumgartner, Alexander A. Auer, +15 authors Alexander Sibiryakov
- Proceedings of the IEEE
- 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)

- 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)

- 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)

- 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)

- Dominika Zgid, Marcel Nooijen
- The Journal of chemical physics
- 2008

We present the density matrix renormalization group self-consistent field (DMRG-SCF) approach that is analogous to the complete active space self-consisted field (CASSCF) method but instead of using for the description of the active space the full configuration interaction (FCI) method, the DMRG-SCF uses the density matrix renormalization group (DMRG)… (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)

- 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)

- So Hirata, Peng-Dong Fan, Alexander A Auer, Marcel Nooijen, Piotr Piecuch
- The Journal of chemical physics
- 2004

Various approximations combining coupled-cluster (CC) and many-body perturbation theories have been derived and implemented into the parallel execution programs that take into account the spin, spatial (real Abelian), and permutation symmetries and that are applicable to closed- and open-shell molecules. The implemented models range from the CCSD(T),… (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)

- Dominika Zgid, Marcel Nooijen
- The Journal of chemical physics
- 2008

We present a spin-adapted density matrix renormalization group (DMRG) algorithm designed to target spin and spatial symmetry states that can be difficult to obtain while using a non-spin-adapted algorithm. The algorithmic modifications that have to be introduced into the usual density matrix renormalization group scheme in order to spin adapt it are… (More)