Ajay Panyala

Pacific Northwest National Laboratory — United States

Computer Science · Physical Sciences

11h-index419citations56works4.72yr avg
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Research Topics

Parallel Computing and Optimization Techniques(14), Advanced Data Storage Technologies(10), Machine Learning in Materials Science(9), Scientific Computing and Data Management(8), Advanced NMR Techniques and Applications(7)

Publications56 total

Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems
Journal of Chemical Theory and Computation·2025
Guiding Application Users via Estimation of Computational Resources for Massively Parallel Chemistry Computations
2025· 1 cited
Perspective on Many-Body Methods for Molecular Polaritonic Systems
Journal of Chemical Theory and Computation·2025· 3 citedOpen Access
SYCL for Performance Portability: Application Experience with Coupled Cluster Formalism in Quantum Chemistry on Exascale Systems
2025
Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry
arXiv (Cornell University)·2025Open Access
Projector‐Based Quantum Embedding Study of Iron Complexes
Journal of Computational Chemistry·2025· 2 citedOpen Access
Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions
The Journal of Chemical Physics·2024· 2 citedOpen Access
Electronic structure simulations in the cloud computing environment
The Journal of Chemical Physics·2024· 6 citedOpen Access
Quantum Electrodynamics Coupled-Cluster Theory: Exploring Photon-Induced Electron Correlations
arXiv (Cornell University)·2024Open Access
Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions
arXiv (Cornell University)·2024Open Access
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory
Journal of Chemical Theory and Computation·2024· 38 citedOpen Access
MerCat2: a versatile <i>k</i> -mer counter and diversity estimator for database-independent property analysis obtained from omics data
Bioinformatics Advances·2024· 4 citedOpen Access
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory
2023· 1 citedOpen Access
Navier: Dataflow Architecture for Computation Chemistry
2023Open Access
NWChem: Recent and Ongoing Developments
Journal of Chemical Theory and Computation·2023· 25 citedOpen Access
TAMM: Tensor algebra for many-body methods
The Journal of Chemical Physics·2023· 21 citedOpen Access
PluginPlay: Enabling exascale scientific software one module at a time
The Journal of Chemical Physics·2023· 8 citedOpen Access
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·2023· 14 cited
High-throughput <i>ab initio</i> reaction mechanism exploration in the cloud with automated multi-reference validation
The Journal of Chemical Physics·2023· 25 citedOpen Access
Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment"
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
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Frequent Co-authors

Karol Kowalski(25), Sriram Krishnamoorthy(16), Nicholas P. Bauman(15), Bo Peng(15), Erdal Mutlu(13), Niranjan Govind(10), Himadri Pathak(9), Daniel Mejı́a-Rodrı́guez(8), Jinsung Kim(8), Daniel Chavarría-Miranda(7), Abhishek Bagusetty(7), P. Sadayappan(6), Hongbin Liu(6), Leopold Talirz(6), Adam Grofe(6), J. J. Rehr(6), Fernando D. Vila(6), David B. Williams‐Young(5), Jan P. Unsleber(5), Thomas Weymuth(5)