Computer Scientist
Computer Scientist

Biography

Ajay Panyala is a computer scientist in the Future Computing Technologies group at Pacific Northwest National Laboratory.  His research lies at the intersection of high-performance computing (HPC) and computational chemistry, focusing on scalable algorithms and software for exascale computing. He leads the development of tensor algebra capabilities for large-scale electronic structure methods and drives the development of computational chemistry infrastructure built around these tensor capabilities. In addition, he contributes to the underlying communication frameworks that enable scalable electronic structure simulations on modern supercomputers.

Ajay Panyala is doing work on quantum chemistry projects to support the mission of U.S. Department of Energy (DOE) Advanced Scientific Computing Research (ASCR) and Basic Energy Sciences (BES).

Ajay Panyala on Google Scholar

Ajay Panyala on Github

Research Interest

  • High-performance computing
  • Scalable algorithms and tensor frameworks for scientific computing
  • Parallel programming models and communication frameworks
  • Scalable electronic structure simulations

Education

  • PhD in computer science, Louisiana State University
  • BTech in computer science, Jawaharlal Nehru Technological University

Publications

2025

  • Waldrop, J.M., Panyala, A., Mejia-Rodriguez, D., Windus, T.L. and Govind, N. (2025), Projector-Based Quantum Embedding Study of Iron Complexes. J Comput Chem, 46: e70043. https://doi.org/10.1002/jcc.70043

2024

  • Nam V., D. Mejia-Rodriguez, N. P. Bauman, A. Panyala, E. Mutlu, N. Govind, and J. J. Foley IV. “Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory.” Journal of Chemical Theory and Computation 2024 20 (3), 1214-1227. DOI: 10.1021/acs.jctc.3c01207
  • E. J. Bylaska, A. Panyala, N. P. Bauman, B. Peng, H. Pathak, D. Mejia-Rodriguez, N. Govind, D. B. Williams-Young, E. Aprà, et al; Electronic structure simulations in the cloud computing environment. J. Chem. Phys. 21 October 2024; 161 (15): 150902. https://doi.org/10.1063/5.0226437
  • B. 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. J. Chem. Phys. 28 November 2024; 161 (20): 204102. https://doi.org/10.1063/5.0233339

2023

  • Pathak H., A.R. Panyala, B. Peng, N.P. Bauman, E. Mutlu, J.J. Rehr, and F.D. Vila, et al. 2023. "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 19, no. 8:2248–2257. PNNL-SA-180735. doi:10.1021/acs.jctc.3c00045
  • Unsleber J.P., H. Liu, L. Talirz, T. Weymuth, M. Morchen, A. Grofe, and D. Wecker, et al. 2023. "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation." Journal of Chemical Physics 158, no. 8:Art. No. 084803. PNNL-SA-180160. doi:10.1063/5.0136526

2022

  • Vila F.D., H. Pathak, B. Peng, A.R. Panyala, E. Mutlu, N.P. Bauman, and J.J. Rehr, et al. 2022. "Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer." Journal of Chemical Physics 157, no. 4:Art. No. 44101. PNNL-SA-173143. doi:10.1063/5.0099192

2021

  • Kowalski K., R.A. Bair, N.P. Bauman, J.S. Boschen, E.J. Bylaska, J.A. Daily, and W.A. de Jong, et al. 2021. "From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape." Chemical Reviews 121, no. 8:4962-4998. PNNL-SA-147110. doi:10.1021/acs.chemrev.0c00998
  • Peng B., A.R. Panyala, K. Kowalski, and S. Krishnamoorthy. 2021. "GFCCLib: Scalable and efficient coupled-cluster Green's function library for accurately tackling many-body electronic structure problems." Computer Physics Communications 265. PNNL-SA-157112. doi:10.1016/j.cpc.2021.108000

2020

  • Apra E., E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, and M. Valiev, et al. 2020. "NWChem: Past, Present, and Future." The Journal of Chemical Physics 152, no. 18:184102. PNNL-SA-151542. doi:10.1063/5.0004997
  • Kim J., A.R. Panyala, B. Peng, K. Kowalski, P. Sadayappan, and S. Krishnamoorthy. 2020. "Scalable Heterogeneous Execution of a Coupled-Cluster Model with Perturbative Triples." In International Conference for High Performance Computing, Networking, Storage and Analysis (SC2020), November 9-19, 2020, Atlanta, GA, 1-15. Piscataway, New Jersey: IEEE. PNNL-SA-154438. doi:10.1109/SC41405.2020.00083
  • Peng B., K. Kowalski, A.R. Panyala, and S. Krishnamoorthy. 2020. "Green’s function coupled cluster simulation of the near-valence ionizations of DNA-fragments." Journal of Chemical Physics 152, no. 1:Article No. 011101. PNNL-SA-148915. doi:10.1063/1.5138658

2018

  • Kim J., A. Sukumaran-Rajan, C. Hong, A.R. Panyala, R. Srivastava, S. Krishnamoorthy, and P. Sadayappan. 2018. "Optimizing Tensor Contractions in CCSD(T) for Efficient Execution on GPUs." In Proceedings of the International Conference on Supercomputing (ICS 2018), June 12-15, 2018, Beijing, China, 96-106. New York, New York: ACM. PNNL-SA-134103. doi:10.1145/3205289.3205296
  • Mutlu E., A.R. Panyala, and S. Krishnamoorthy. 2018. "HPC Software Verification in Action: A Case Study with Tensor Transposition." In Second International Workshop on Software Correcness for HPC Applications (Correctness 2018), November 12, 2018, Dallas, TX, 9-16. Piscataway, New Jersey: IEEE. PNNL-SA-138083. doi:10.1109/Correctness.2018.00006

2017

  • Lu H., M. Halappanavar, D. Chavarría-Miranda, A. Gebremedhin, A.R. Panyala, and A. Kalyanaraman. 2017. "Algorithms for Balanced Graph Colorings with Applications in Parallel Computing." IEEE Transactions on Parallel and Distributed Systems 28, no. 5:1240-1256. PNNL-SA-114188. doi:10.1109/TPDS.2016.2620142
  • Panyala A.R., D.G. Chavarria, J.B. Manzano Franco, A. Tumeo, and M. Halappanavar. 2017. "Exploring Performance and Energy Tradeoffs for Irregular Applications: A Case Study on the Tilera Many-core Architecture." Journal of Parallel and Distributed Computing 104. PNNL-SA-118976. doi:10.1016/j.jpdc.2016.06.006
  • Panyala A.R., O. Subasi, M. Halappanavar, A. Kalyanaraman, D.G. Chavarria Miranda, and S. Krishnamoorthy. 2017. "Approximate Computing Techniques for Iterative Graph Algorithms." In IEEE 24th International Conference on High Performance Computing (HiPC 2017), December 18-21, 2017, Jaipur, India, 23 - 30. Los Alamitos, California: IEEE Computer Society. PNNL-SA-129904. doi:10.1109/HiPC.2017.00013
  • White R.A., A.R. Panyala, K.A. Glass, S.M. Colby, K.R. Glaesemann, G.C. Jansson, and J.K. Jansson. 2017. "MerCat: a versatile k-mer counter and diversity estimator for database-independent property analysis obtained from metagenomic and/or metatranscriptomic sequencing data." PeerJ Preprints 5, no. 2167-9843:Article No. e2825v1. PNNL-SA-124860. doi:10.7287/peerj.preprints.2825v1

2015

  • Chavarría -Miranda D., A. Panyala, W. Ma, A. Prantl, and S. Krishnamoorthy. 2015. "Global Transformations for Legacy Parallel Applications via Structural Analysis and Rewriting." Parallel Computing 43, no. March 2015:1-26. PNNL-SA-104508. doi:10.1016/j.parco.2015.01.001
  • Chavarría -Miranda D., A.R. Panyala, M. Halappanavar, J.B. Manzano Franco, and A. Tumeo. 2015. "Optimizing Irregular Applications for Energy and Performance on the Tilera Many-core Architecture." In Proceedings of the 12th ACM International Conference on Computing Frontiers (CF 2015), May 18-21, 2015, Ischia, Italy, Article No. 12. New York, New York:ACM. PNNL-SA-108596. doi:10.1145/2742854.2742865

2012

  • Panyala A.R., D. Chavarría -Miranda, and S. Krishnamoorthy. 2012. "On the use of term rewriting for performance optimization of legacy HPC applications." In The 41st International Conference on Parallel Processing (ICPP), September 10-13, 2012, Pittsburgh, Pennsylvania, 399-409. Los Alamitos, California: IEEE Computer Society. PNNL-SA-88626. doi:10.1109/ICPP.2012.44