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Fundamental and Computational Sciences Directorate

Staff information

Ajay Panyala

HPC Team B
Computer Scientist

PNNL Publications


  • 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


  • 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


  • 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


  • 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


  • Lu H., M. Halappanavar, D. Chavarrķa-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


  • Chavarrķa-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
  • Chavarrķa-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


  • Panyala A.R., D. Chavarrķa-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

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