Marcel Nooijen

发表

Automated Operation Minimization of Tensor Contraction Expressions in Electronic Structure Calculations

David E. Bernholdt, J. Ramanujam, Gerald Baumgartner, 2005, International Conference on Computational Science.

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

David E. Bernholdt, Robert J. Harrison, J. Ramanujam, 2002, Proceedings 16th International Parallel and Distributed Processing Symposium.

Identifying Cost-Effective Common Subexpressions to Reduce Operation Count in Tensor Contraction Evaluations

David E. Bernholdt, Sriram Krishnamoorthy, Venkatesh Choppella, 2006, International Conference on Computational Science.

Towards Automatic Synthesis of High-Performance Codes for Electronic Structure Calculations: Data Locality Optimization

David E. Bernholdt, Robert J. Harrison, J. Ramanujam, 2001, HiPC.

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

David E. Bernholdt, Robert J. Harrison, Sriram Krishnamoorthy, 2006 .

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

David E. Bernholdt, Robert J. Harrison, J. Ramanujam, 2002, ACM/IEEE SC 2002 Conference (SC'02).

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

David E. Bernholdt, Robert J. Harrison, Sriram Krishnamoorthy, 2005, Proceedings of the IEEE.

Electronic Structure Methods: The Tensor Contraction Engine ⁄

David E. Bernholdt, Sriram Krishnamoorthy, Gerald Baumgartner, 2015 .

Space-time trade-off optimization for a class of electronic structure calculations

David E. Bernholdt, Robert J. Harrison, J. Ramanujam, 2002, PLDI '02.

Second order many-body perturbation approximations to the Coupled Cluster Green's Function.

Marcel Nooijen, J. G. Snijders, M. Nooijen, 1995 .

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

Marcel Nooijen, Dominika Zgid, M. Nooijen, 2008, The Journal of chemical physics.

Rodney J. Bartlett, Marcel Nooijen, R. Bartlett, 1997 .

Equation of motion coupled cluster method for electron attachment

Rodney J. Bartlett, Marcel Nooijen, R. Bartlett, 1995 .

GENERAL SPIN ADAPTATION OF OPEN-SHELL COUPLED CLUSTER THEORY

Rodney J. Bartlett, Marcel Nooijen, R. Bartlett, 1996 .

Coupled cluster approach to the single-particle Green's function

Marcel Nooijen, J. G. Snijders, M. Nooijen, 1992 .

State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results

Marcel Nooijen, M. Nooijen, 2002 .

Electronic Excitation Spectrum of s-Tetrazine: An Extended-STEOM-CCSD Study

Marcel Nooijen, M. Nooijen, 2000 .

Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis

So Hirata, Rodney J. Bartlett, Marcel Nooijen, 2001 .

Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states

Marcel Nooijen, V. Lotrich, M. Nooijen, 2001 .

Automatic active space selection for the similarity transformed equations of motion coupled cluster method.

Frank Neese, Achintya Kumar Dutta, Marcel Nooijen, 2017, The Journal of chemical physics.

Critical comparison of single-reference and multireference coupled-cluster methods: Geometry, harmonic frequencies, and excitation energies of N2O2

Jae Shin Lee, Rodney J. Bartlett, Marcel Nooijen, 2003 .

Brueckner based generalized coupled cluster theory: Implicit inclusion of higher excitation effects

Marcel Nooijen, V. Lotrich, M. Nooijen, 2000 .

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

Marcel Nooijen, Dominika Zgid, M. Nooijen, 2008, The Journal of chemical physics.

Excited states from modified coupled cluster methods: Are they any better than EOM CCSD?

Ajith Perera, Marcel Nooijen, Rodney J Bartlett, 2017, The Journal of chemical physics.

Marcel Nooijen, V. Lotrich, M. Nooijen, 2000 .

Rodney J. Bartlett, Marcel Nooijen, R. Bartlett, 1997 .

Cumulant approach to the direct calculation of reduced density matrices: A critical analysis

Marcel Nooijen, M. Nooijen, Mark Wladyslawski, 2003 .

High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states

So Hirata, Rodney J. Bartlett, Marcel Nooijen, 2000 .

Alternative ansätze in single reference coupled-cluster theory. III. A critical analysis of different methods

Rodney J. Bartlett, Marcel Nooijen, Péter G. Szalay, 1995 .

Marcel Nooijen, M. Nooijen, 1996 .

pCCSD: parameterized coupled-cluster theory with single and double excitations.

Marcel Nooijen, Lee M J Huntington, M. Nooijen, 2010, The Journal of chemical physics.

Combined coupled-cluster and many-body perturbation theories.

So Hirata, Marcel Nooijen, Piotr Piecuch, 2004, The Journal of chemical physics.

Performance optimization of tensor contraction expressions for many-body methods in quantum chemistry.

Sriram Krishnamoorthy, Gerald Baumgartner, Thomas Henretty, 2009, The journal of physical chemistry. A.

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

Marcel Nooijen, Dominika Zgid, M. Nooijen, 2008, The Journal of chemical physics.

Erratum: “Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis” [J. Chem. Phys. 114, 3919 (2001)]

So Hirata, Rodney J. Bartlett, Marcel Nooijen, 2001 .

A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory

Rodney J. Bartlett, Marcel Nooijen, R. Bartlett, 1997 .

Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin–spin coupling constants

Rodney J. Bartlett, Marcel Nooijen, R. Bartlett, 1996 .

Combining coupled cluster and perturbation theory

Marcel Nooijen, M. Nooijen, 1999 .

High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states

So Hirata, Rodney J. Bartlett, Marcel Nooijen, 2000 .