Development of Exascale Software for Heterogeneous and Interfacial Catalysis

Publications for the project:

• M. Sosonkina, V. Sundriyal, J.L. Galvez Vallejo, Runtime Power Allocation Based on Multi-GPU Utilization in GAMESS. J. Comput. and Commun. 2022, 10, 66-80. Link
• V. Sundriyal, M. Sosonkina, Runtime Energy Savings Based on Machine Learning Models for Multicore Applications. J. Comput. and Commun. 2022, 10, 63-80. Link
• E.L. Fought, T. Han, T.L. Windus, I. Slowing, T. Kobayashi, J.W. Evans, Modeling of linear nanopores in a-SiO2 tuning pore surface structure. Microporous and Mesoporous Materials, submitted.
• Y.L. Kim, M.S. Gordon, A. Garcia, J.W. Evans, Rotational and Translational Diffusion of Liquid n-Hexane: EFP-based Molecular Dynamics Analysis. J. Chem. Phys., submitted.
• Y.L. Kim, J.W. Evans, M.S. Gordon, Molecular Interactions in Diffusion-Controlled Aldol Condensation with Mesoporous Silica Nanoparticles. Phys. Chem. Chem. Phys., submitted.
• D. G. A. Smith, A. T. Lolinco, Z. L. Glick, J. Lee, A. Alenaizan, T. A. Barnes, C. H. Borca, R. Di Remigio, D. L. Dotson, S. Ehlert, A. G. Heide, M. F. Herbst, J. Hermann, C. B. Hicks, J. T. Horton, A. G. Hurtado, P. Kraus, H. Kruse, S. J. R. Lee, J. P. Misiewicz, L. N. Naden, F. Ramezanghorbani, M. Scheurer, J. B. Schriber, A. C. Simmonett, J. Steinmetzer, J. R. Wagner, L. Ward, M. Welborn, D. Atlarawy, J. Anwar, J. D. Chodera, A. Dreuw, H. T. Kulik, F. Liu, T. J. Martínez, D. A. Matthews, H. F. Schaefer, J. Šponer, J. T. Turney, L.-P. Wang, N. De Silva, R. A. King, J. F. Stanton, M. S. Gordon, T. L. Windus, C. D. Sherrill, and L. A. Burns, Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and Interoperability Among Computational Chemistry Programs, J. Chem. Phys. 2021, 155, 204801. Link
• Chapman, B.; Pham, B.; Yang, C.; Daley, C.; Bertoni, C.; Kulkarni, D.; Oryspayev, D.; D’Azevedo, E.; Doerfert, J.; Zhou, K.; et al. Outcomes of OpenMP Hackathon: OpenMP Application Experiences with the Offloading Model (Part II). LNCS 2021, 12870, 81–95. Link
• B.Q. Pham, D. Datta, M.S. Gordon, PDG: A Composite Method Based on the Resolution of the Identity, J. Phys. Chem. A 2021, 125, 42, 9421-9429 (125 Years of the Journal of Physical Chemistry special issue). Link
• T. Harville, M.S. Gordon. Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell. J. Chem. Theory Comput. 2021, 17, 11, 6910–6917. Link
• D. Datta, M.S. Gordon. A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model. J. Chem. Theory Comput. 2021, 17, 8, 4799-4822. Link
• Z.L. Glick, A. Koutsoukas, D.L. Cheney, C.D. Sherrill. Cartesian Message Passing Neural Networks for Directional Properties: Fast and Transferable Atomic Multipoles. J. Chem. Phys. 2021, 154, 224103. Link
• D.B. Magers, V.H. Chavez, B.G. Peyton, D.A. Sirianni, R.C. Fortenberry, A.R. McDonald. "PSI4EDUCATION: Free and Open-Source Programing Activities for Chemical Education with Free and Open-Source Software", chapter 8, pp. 107-122, in "Teaching Programming across the Chemistry Curriculum", ed. A.R. McDonald and J.A. Nash, ACS Symposium Series, July 2021, DOI: 10.1021/bk-2021-1387. Link
• Y.L. Kim, Y. Han, J.W. Evans, M.S. Gordon. Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane. J. Phys. Chem. A 2021, 125, 3398-3405. Link
• Y. Han, I.I. Slowing, J.W. Evans. Surface structure of linear nanopores in amorphous silica: Comparison of properties for different pore generation algorithms. J. Chem. Phys. 2020, 153, 124708. Link
• Z. L. Glick, D. P. Metcalf, A. Koutsoukas, S. A. Spronk, D. L. Cheney, and C. D. Sherrill. AP-Net: An Atomic-Pairwise Neural Network for Smooth and Transferable Interaction Potentials. J. Chem. Phys. 2020, 153, 044112. Link
• M.S. Gordon, T.L. Windus. Editorial: Modern Architectures and Their Impact on Electronic Structure Theory. Chem. Rev. 2020, 120 (17), 9015–9020. Link
• M.S. Gordon, G. Barca, S.S. Leang, D. Poole, A.P. Rendell, J.L. Galvez Vallejo, B. Westheimer. Novel Computer Architectures and Quantum Chemistry. J. Phys. Chem. A 2020, 124, 23, 4557–4582. Feature article and journal cover
• V. Sundriyal, M. Sosonkina, D. Poole, M.S. Gordon. Runtime Power Allocation Approach for GAMESS Hybrid CPU-GPU Implementation. Concurrency Computat.: Pract. Exper., Vol.32, Iss.24, e5917, Dec.25 2020. Link
• B.G. Peyton, C. Briggs, R. D'Cunha, J.T. Margraf, T.D. Crawford. Machine-Learning Coupled Cluster Properties through a Density Tensor Representation. J. Phys. Chem. A, 2020, 124, 4861−4871. Link
• Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett, Robert M. Parrish, Matthew C. Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M. James, Susi Lehtola, Jonathon P. Misiewicz, Maximilian Scheurer, Robert A. Shaw, Jeffrey B. Schriber, Yi Xie, Zachary L. Glick, Dominic A. Sirianni, Joseph Senan O’Brien, Jonathan M. Waldrop, Ashutosh Kumar, Edward G. Hohenstein, Benjamin P. Pritchard, Bernard R. Brooks, Henry F. Schaefer, Alexander Yu. Sokolov, Konrad Patkowski, A. Eugene DePrince, Uğur Bozkaya, Rollin A. King, Francesco A. Evangelista, Justin M. Turney, T. Daniel Crawford, and C. David Sherrill. PSI4 1.4: Open-source software for high-throughput quantum chemistry. J. Chem. Phys. 152, 184108 (2020) Link
• Sattasathuchana, T.; Xu, P.; Gordon, M. S. An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory. J. Phys. Chem. A 2019, 123 (39), 8460–8475. Link
• Jensen, E.J., Coleman, E. & Sosonkina, M. J Supercomput (2019) 75: 5084. Link
• Vaibhav Sundriyal, Masha Sosonkina, Bryce Westheimer, Mark S. Gordon. Maximizing Performance under a Power Constraint on Modern Multicore Systems. Journal of Computer and Communications, Vol.7, No.7, 2019. Link
• Vaibhav Sundriyal, Masha Sosonkina, and Bryce M. Westheimer. 2019. Comparing frequency scaling efficacy on different memory technologies. In Proceedings of the High Performance Computing Symposium (HPC '19). Society for Computer Simulation International, San Diego, CA, USA, Article 11, 1-10. Link