Towards Automatic Synthesis of High-Performance Codes for Electronic Structure Calculations: Data Locality Optimization. - Daniel Cociorva; J. W. Wilkins; Gerald Baumgartner; P. Sadayappan; J. Ramanujam; Marcel Nooijen; David E. Bernholdt; Robert J. Harrison (HiPC, 2001)

A Performance Optimization Framework for Compilation of Tensor Contraction Expressions into Parallel Programs. - Gerald Baumgartner; David E. Bernholdt; Daniel Cociorva; Chi-Chung Lam; J. Ramanujam; Robert J. Harrison; Marcel Nooijen; P. Sadayappan (IPDPS, 2002)

Space-Time Trade-Off Optimization for a Class of Electronic Structure Calculations. - Daniel Cociorva; Gerald Baumgartner; Chi-Chung Lam; P. Sadayappan; J. Ramanujam; Marcel Nooijen; David E. Bernholdt; Robert J. Harrison (PLDI, 2002)

A high-level approach to synthesis of high-performance codes for quantum chemistry. - Gerald Baumgartner; David E. Bernholdt; Daniel Cociorva; Robert J. Harrison; So Hirata; Chi-Chung Lam; Marcel Nooijen; Russell M. Pitzer; J. Ramanujam; P. Sadayappan (SC, 2002)

Automated Operation Minimization of Tensor Contraction Expressions in Electronic Structure Calculations. - Albert Hartono; Alexander Sibiryakov; Marcel Nooijen; Gerald Baumgartner; David E. Bernholdt; So Hirata; Chi-Chung Lam; Russell M. Pitzer; J. Ramanujam; P. Sadayappan (International Conference on Computational Science (1), 2005)

Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models. - Gerald Baumgartner; Alexander A. Auer; David E. Bernholdt; Alina Bibireata; Venkatesh Choppella; Daniel Cociorva; Xiaoyang Gao 002; Robert J. Harrison; So Hirata; Sriram Krishnamoorthy; Sandhya Krishnan; Chi-Chung Lam; et al. (Proc. IEEE, 2005)

Identifying Cost-Effective Common Subexpressions to Reduce Operation Count in Tensor Contraction Evaluations. - Albert Hartono; Qingda Lu; Xiaoyang Gao 002; Sriram Krishnamoorthy; Marcel Nooijen; Gerald Baumgartner; David E. Bernholdt; Venkatesh Choppella; Russell M. Pitzer; J. Ramanujam; Atanas Rountev; P. Sadayappan (International Conference on Computational Science (1), 2006)

Approaches for constraining uncertainty and degeneracy in geometry reconstruction of molecules from simulated Coulomb explosion data. - Kaili Tian; Ali Ramadhan; Marcel Nooijen; Stefan V. Pantazi; Reza Karimi; Joseph H. Sanderson (Comput. Phys. Commun., 2024)