Publications

Journal Proceedings

  1. N. Bauman, … A. Panyala, et al. Coupled cluster downfolding theory in simulations of correlated systems on quantum hardware. Physical Review Research, Jan 2026.

  2. N. Bauman, … A. Panyala, et al. Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems. Journal of Chemical Theory and Computation (JCTC), Dec 2025.

  3. N. Bauman, … A. Panyala, et al. Perspective on Many-Body Methods for Molecular Polaritonic Systems. Journal of Chemical Theory and Computation (JCTC), Oct 2025.

  4. Jonathan M Waldrop, Ajay Panyala, et al. Projector-Based Quantum Embedding Study of Iron Complexes. Journal of Computational Chemistry, Jan 2025.

  5. Bo Peng, H. Pathak, A. Panyala, F. D. Vila, J. J. Rehr, K. Kowalski. Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions [2024 JCP Emerging Investigators Special Collection]. Journal of Chemical Physics (JCP), Nov 2024.

  6. Eric J Bylaska, Ajay Panyala, et al. Electronic structure simulations in the cloud computing environment. Journal of Chemical Physics (JCP), Oct 2024.

  7. Nam Vu, Daniel Mejia-Rodriguez, Nicholas P Bauman, Ajay Panyala, et al. Cavity quantum electrodynamics complete active space configuration interaction theory. Journal of Chemical Theory and Computation (JCTC), Jan 2024.

  8. Daniel Mejia-Rodriguez, Edoardo Aprà, … Ajay Panyala, et al. NWChem: Recent and ongoing developments. Journal of Chemical Theory and Computation (JCTC), July 2023.

  9. Erdal Mutlu, Ajay Panyala, … Sriram Krishnamoorthy. TAMM: Tensor algebra for many-body methods. Journal of Chemical Physics (JCP), July 2023.

  10. Ryan M Richard, Kristopher Keipert, … Ajay Panyala, … Theresa L Windus. PluginPlay: Enabling exascale scientific software one module at a time. Journal of Chemical Physics (JCP), May 2023. (JCP Editors’ Choice 2023)

  11. H. Pathak, A. Panyala, B. Peng, N. P. Bauman, E. Mutlu, J. J. Rehr, F. D. Vila, K. Kowalski. Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green’s Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure. Journal of Chemical Theory and Computation (JCTC), April 2023.

  12. Jan Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth, Maximilian Moerchen, Adam Grofe, Dave Wecker, Christopher J Stein, Ajay Panyala, Bo Peng, Karol Kowalski, Matthias Troyer, Markus Reiher. High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation. The Journal of Chemical Physics (JCP), Feb 2023.

  13. Fernando D Vila, John J Rehr, Himadri Pathak, Bo Peng, Ajay Panyala, Erdal Mutlu, Nicholas P Bauman, Karol Kowalski. Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer. The Journal of Chemical Physics (JCP), Aug 2022.

  14. B. Peng, Ajay Panyala, K. Kowalski, and S. Krishnamoorthy. GFCCLib: Scalable and efficient coupled-cluster Green’s function library for accurately tackling many-body electronic structure problems. Computer Physics Communications (CPC), April 2021.

  15. Kowalski K., R.A. Bair, …, Ajay Panyala, et al. From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical Reviews (CR), March 2021.

  16. E. Apra, E. J. Bylaska, …, Ajay Panyala, et al. NWChem: Past, present, and future. Journal of Chemical Physics (JCP), May 2020.

  17. Bo Peng, Ajay Panyala, Sriram Krishnamoorthy, and Karol Kowalski. Green’s function coupled cluster simulation of the near-valence ionizations of DNA-fragments. Journal of Chemical Physics (JCP), Jan 2020.

  18. H Lu, M Halappanavar, D Chavarría-Miranda, A Gebremedhin, A. Panyala, and A Kalyanaraman. Algorithms for Balanced Graph Colorings with Applications in Parallel Computing. IEEE Transactions on Parallel and Distributed Systems (TPDS), Oct 2016.

  19. Ajay Panyala, Daniel Chavarría-Miranda, Joseph B Manzano, Antonino Tumeo, Mahantesh Halappanavar. Exploring performance and energy tradeoffs for irregular applications: A case study on the Tilera many-core architecture. Journal of Parallel and Distributed Computing (JPDC), June 2016.

  20. Daniel Chavarría-Miranda, Ajay Panyala, Wenjing Ma, Adrian Prantl, Sriram Krishnamoorthy. Global Transformations for Legacy Parallel Applications via Structural Analysis and Rewriting. Journal of Parallel Computing (PARCO), Jan 2015.

Conference Proceedings

  1. Ferdous S., M.H. Khan, A. Panyala, M. Halappanavar, and A. Pothen. A Parallel Approximation Algorithm for Maximizing Submodular b-Matching. Proceedings of the SIAM Conference on Applied and Computational Discrete Algorithms (ACDA), July 2021.

  2. Jinsung Kim, Ajay Panyala, Bo Peng, Karol Kowalski, P Sadayappan and Sriram Krishnamoorthy. Scalable Heterogeneous Execution of a Coupled-Cluster Model with Perturbative Triples. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Feb 2021.

  3. J. Kim, A. Sukumaran-Rajam, V. Thumma, S. Krishnamoorthy, A. Panyala, L. Pouchet, A. Rountev, P. Sadayappan. A Code Generator for High-Performance Tensor Contractions on GPUs. IEEE/ACM International Symposium on Code Generation and Optimization (CGO), March 2019.

  4. J. Vedurada, A. Suresh, A. S. Rajam, J. Kim, C. Hong, A. Panyala, S. Krishnamoorthy, V. K. Nandivada, R. K. Srivastava, P. Sadayappan. TTLG - An Efficient Tensor Transposition Library for GPUs. IEEE International Parallel and Distributed Processing Symposium (IPDPS), Aug 2018.

  5. Jinsung Kim, Aravind Sukumaran-Rajam, Changwan Hong, Ajay Panyala, Rohit Kumar Srivastava, Sriram Krishnamoorthy, P. Sadayappan. Optimizing Tensor Contractions in CCSD(T) for Efficient Execution on GPUs. International Conference on Supercomputing (ICS), June 2018.

  6. Ajay Panyala, Omer Subasi, Mahantesh Halappanavar, Ananth Kalyanaraman, Daniel Chavarría-Miranda, Sriram Krishnamoorthy. Approximate Computing Techniques for Iterative Graph Algorithms. International Conference on High Performance Computing, Data, and Analytics (HiPC), Feb 2018.

  7. Daniel Chavarría-Miranda, Ajay Panyala, Mahantesh Halappanavar, Joseph B. Manzano, Antonino Tumeo. Optimizing Irregular Applications for Energy and Performance on the Tilera Many-core Architecture. Proceedings of the 12th ACM International Conference on Computing Frontiers (CF), May 2015.

  8. Ajay Panyala, Daniel Chavarría-Miranda, Sriram Krishnamoorthy. On the use of term rewriting for performance optimization of legacy HPC Applications. International Conference on Parallel Processing (ICPP), Oct 2012.

Workshop Proceedings

  1. Tanzila Tabassum, Omer Subasi, Ajay Panyala, et al. Guiding Application Users via Estimation of Computational Resources for Massively Parallel Chemistry Computations. IEEE/ACM International Workshop on Artificial Intelligence and Machine Learning for Scientific Applications (AI4S), Nov 2025.

  2. Abhishek Bagusetty, Ajay Panyala, et al. SYCL for Performance Portability: Application Experience with Coupled Cluster Formalism in Quantum Chemistry on Exascale Systems [Outstanding Paper Award]. IEEE High Performance Extreme Computing (HPEC), Sept 2025.

  3. Abhishek Bagusetty, Ajay Panyala, Gordon Brown, Jack Kirk. Towards Cross-Platform Portability of Coupled-Cluster Methods with Perturbative Triples using SYCL. IEEE/ACM International Workshop on Performance, Portability and Productivity in HPC (P3HPC), Jan 2023.

  4. Erdal Mutlu, Ajay Panyala, Sriram Krishnamoorthy. HPC Software Verification in Action: A Case Study with Tensor Transposition. IEEE/ACM 2nd International Workshop on Software Correctness for HPC Applications, Feb 2019.

Technical Reports

  1. Roberto Gioiosa, Edoardo Apra, Andres Marquez, Ajay Panyala, Rizwan Ashraf, Luanzheng Guo. Navier: Dataflow Architecture for Computation Chemistry. Technical Report PNNL-34901, Pacific Northwest National Laboratory (PNNL), Sept 2023.

  2. David E. Bernholdt, Benjamin A. Allan, Robert C. Armstrong, Daniel Chavarria-Miranda, Tamara L. Dahlgren, Wael R. Elwasif, Tom Epperly, Samantha S. Foley, Geoffrey C. Hulette, Sriram Krishnamoorthy, Adrian Prantl, Ajay Panyala, Matthew Sottile. COMPOSE-HPC: A Transformational Approach to Exascale. Technical Report ORNL/TM-2012/85, Oak Ridge National Laboratory, March 2012.