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Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models

- G. Baumgartner, A. Auer, +15 authors A. Sibiryakov
- Computer Science
- Proceedings of the IEEE
- 27 June 2005

TLDR

Automatic code generation for many-body electronic structure methods: the tensor contraction engine

- A. Auer, G. Baumgartner, +14 authors A. Sibiryakov
- Computer Science
- 20 January 2006

TLDR

Equation of motion coupled cluster method for electron attachment

- M. Nooijen, R. Bartlett
- Chemistry
- 1 March 1995

The electron attachment equation of motion coupled cluster (EA‐EOMCC) method is derived which enables determination of the various bound states of an (N+1)‐electron system and the corresponding… Expand

Obtaining the two-body density matrix in the density matrix renormalization group method.

- D. Zgid, M. Nooijen
- Physics, Medicine
- The Journal of chemical physics
- 11 April 2008

We present an approach that allows to produce the two-body density matrix during the density matrix renormalization group (DMRG) run without an additional increase in the current disk and memory… Expand

A High-Level Approach to Synthesis of High-Performance Codes for Quantum Chemistry

- G. Baumgartner, D. Bernholdt, +7 authors P. Sadayappan
- Computer Science
- ACM/IEEE SC Conference (SC'02)
- 16 November 2002

TLDR

A performance optimization framework for compilation of tensor contraction expressions into parallel

- G. Baumgartner, D. Bernholdt, +5 authors P. Sadayappan
- Computer Science
- Proceedings 16th International Parallel and…
- 15 April 2002

TLDR

The density matrix renormalization group self-consistent field method: orbital optimization with the density matrix renormalization group method in the active space.

- D. Zgid, M. Nooijen
- Physics, Medicine
- The Journal of chemical physics
- 11 April 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… Expand

On the spin and symmetry adaptation of the density matrix renormalization group method.

- D. Zgid, M. Nooijen
- Physics, Medicine
- The Journal of chemical physics
- 7 January 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… Expand

Additional global internal contraction in variations of multireference equation of motion coupled cluster theory.

- Ondřej Demel, D. Datta, M. Nooijen
- Chemistry, Medicine
- The Journal of chemical physics
- 2 April 2013

Extensions of multireference equation of motion coupled cluster theory (MR-EOMCC) [D. Datta and M. Nooijen, J. Chem. Phys. 137, 204107 (2012)] are presented that include additional correlation… Expand

Automated Operation Minimization of Tensor Contraction Expressions in Electronic Structure Calculations

- Albert Hartono, A. Sibiryakov, +7 authors P. Sadayappan
- Computer Science
- International Conference on Computational Science
- 22 May 2005

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