Molecular Dynamics Algorithm on the Connection Machine. - D. L. Greenwell; Rajiv K. Kalia; J. C. Patterson; Priya Vashishta (Int. J. High Speed Comput., 1989)

Quantum Molecular Dynamics: a New Algorithm for Linear and Nonlinear Electron Transport in Disordered Materials. - Rajiv K. Kalia; Priya Vashishta; Lin H. Yang; Fred W. Dech; John Rowlan (Int. J. High Perform. Comput. Appl., 1990)

Multilevel Algorithms for Large-scope Molecular Dynamics Simulations of Nanostructures on Parallel Computers. - Aiichiro Nakano; Rajiv K. Kalia; Priya Vashishta (VLSI Design, 1998)

Scalable molecular-dynamics, visualization, and data management algorithms for materials simulations. - Aiichiro Nakano; Rajiv K. Kalia; Priya Vashishta (Comput. Sci. Eng., 1999)

Large-scale atomistic simulations of dynamic fracture. - Priya Vashishta; Rajiv K. Kalia; Aiichiro Nakano (Comput. Sci. Eng., 1999)

Dynamic Fracture Analysis. - Priya Vashishta; Aiichiro Nakano (Comput. Sci. Eng., 1999)

A scalable molecular-dynamics algorithm suite for materials simulations: design-space diagram on 1024 Cray T3E processors. - Fuyuki Shimojo; Timothy Campbell; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Shuji Ogata; Kenji Tsuruta (Future Gener. Comput. Syst., 2000)

Multiscale simulation of nanosystems. - Aiichiro Nakano; Martina E. Bachlechner; Rajiv K. Kalia; Elefterios Lidorikis; Priya Vashishta; George Z. Voyiadjis; Timothy Campbell; Shuji Ogata; Fuyuki Shimojo (Comput. Sci. Eng., 2001)

Info-Bio-Nano Interface: High-Performance Computing & Visualization. - Priya Vashishta; Rajiv K. Kalia; Aiichiro Nakano (HiPC, 2002)

Collaborative simulation grid: multiscale quantum-mechanical/classical atomistic simulations on distributed PC clusters in the US and Japan. - Hideaki Kikuchi; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Hiroshi Iyetomi; Shuji Ogata; Takahisa Kouno; Fuyuki Shimojo; Kenji Tsuruta; Subhash Saini (SC, 2002)

Immersive and Interactive Exploration of Billion-Atom Systems. - Ashish Sharma 001; Xinlian Liu; Paul Miller; Aiichiro Nakano; Rajiv K. Kalia; Priya Vashishta; Wei Zhao; Timothy Campbell; Andy Haas (VR, 2002)

Scalable atomistic simulation algorithms for materials research. - Aiichiro Nakano; Rajiv K. Kalia; Priya Vashishta; Timothy Campbell; Shuji Ogata; Fuyuki Shimojo; Subhash Saini (Sci. Program., 2002)

Scalability of a Low-Cost Multi-Teraflop Linux Cluster for High-End Classical Atomistic and Quantum Mechanical Simulations. - Hideaki Kikuchi; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Fuyuki Shimojo; Subhash Saini (IPDPS, 2003)

Large multidimensional data visualization for materials science. - Ashish Sharma 001; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Sci. Eng., 2003)

Immersive and Interactive Exploration of Billion-Atom Systems. - Ashish Sharma 001; Aiichiro Nakano; Rajiv K. Kalia; Priya Vashishta; Sanjay Kodiyalam; Paul Miller; Wei Zhao; Xinlian Liu; Timothy Campbell; Andy Haas (Presence Teleoperators Virtual Environ., 2003)

Scalable and portable visualization of large atomistic datasets. - Ashish Sharma 001; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Phys. Commun., 2004)

Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory. - Fuyuki Shimojo; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Phys. Commun., 2005)

Grid applications - Sustainable adaptive grid supercomputing: multiscale simulation of semiconductor processing across the pacific. - Hiroshi Takemiya; Yoshio Tanaka; Satoshi Sekiguchi; Shuji Ogata; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (SC, 2006)

Collision-free spatial hash functions for structural analysis of billion-vertex chemical bond networks. - Cheng Zhang; Bhupesh Bansal; Paulo S. Branicio; Rajiv K. Kalia; Aiichiro Nakano; Ashish Sharma 001; Priya Vashishta (Comput. Phys. Commun., 2006)

Intelligent Optimization of Parallel and Distributed Applications. - Bhupesh Bansal; Ümit V. Çatalyürek; Jacqueline Chame; Chun Chen 002; Ewa Deelman; Yolanda Gil; Mary W. Hall; Vijay S. Kumar; Tahsin M. Kurç; Kristina Lerman; Aiichiro Nakano; Yoon-Ju Lee Nelson; et al. (IPDPS, 2007)

Multimillion atom simulations of dynamics of wing cracks and nanoscale damage in glass, and hypervelocity impact damage in ceramics. - Priya Vashishta; Rajiv K. Kalia; Aiichiro Nakano (Comput. Phys. Commun., 2007)

Parallel history matching and associated forecast at the center for interactive smart oilfield technologies. - Ken-ichi Nomura; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Jorge L. Landa (J. Supercomput., 2007)

Parallel Lattice Boltzmann Flow Simulation on Emerging Multi-core Platforms. - Liu Peng; Ken-ichi Nomura; Takehiro Oyakawa; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Euro-Par, 2008)

A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations. - Ken-ichi Nomura; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Phys. Commun., 2008)

De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers. - Aiichiro Nakano; Rajiv K. Kalia; Ken-ichi Nomura; Ashish Sharma 001; Priya Vashishta; Fuyuki Shimojo; Adri C. T. van Duin; William A. Goddard III; Rupak Biswas; Deepak Srivastava; Lin H. Yang (Int. J. High Perform. Comput. Appl., 2008)

A Multilevel Parallelization Framework for High-Order Stencil Computations. - Hikmet Dursun; Ken-ichi Nomura; Liu Peng; Richard Seymour; Weiqiang Wang; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Euro-Par, 2009)

A metascalable computing framework for large spatiotemporal-scale atomistic simulations. - Ken-ichi Nomura; Richard Seymour; Weiqiang Wang; Hikmet Dursun; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Fuyuki Shimojo; Lin H. Yang (IPDPS, 2009)

High-order stencil computations on multicore clusters. - Liu Peng; Richard Seymour; Ken-ichi Nomura; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Alexander Loddoch; Michael Netzband; William R. Volz; Chap C. Wong (IPDPS, 2009)

In-Core Optimization of High-Order Stencil Computations. - Hikmet Dursun; Ken-ichi Nomura; Weiqiang Wang; Manaschai Kunaseth; Liu Peng; Richard Seymour; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (PDPTA, 2009)

A Scalable Hierarchical Parallelization Framework for Molecular Dynamics Simulation on Multicore Clusters. - Liu Peng; Manaschai Kunaseth; Hikmet Dursun; Ken-ichi Nomura; Weiqiang Wang; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (PDPTA, 2009)

An MPI Performance Monitoring Interface for Cell Based Compute Nodes. - Hikmet Dursun; Kevin J. Barker; Darren J. Kerbyson; Scott Pakin; Richard Seymour; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Parallel Process. Lett., 2009)

Performance Modeling, Analysis, and Optimization of Cell-List Based Molecular Dynamics. - Manaschai Kunaseth; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (CSC, 2010)

Preliminary Investigation of Accelerating Molecular Dynamics Simulation on Godson-T Many-Core Processor. - Liu Peng; Guangming Tan; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Dongrui Fan; Ninghui Sun (Euro-Par Workshops, 2010)

DNA Sequencing via Quantum Mechanics and Machine Learning - Henry Yuen; Fuyuki Shimojo; Kevin J. Zhang; Ken-ichi Nomura; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (CoRR, 2010)

Performance analysis and optimization of molecular dynamics simulation on Godson-T many-core processor. - Liu Peng; Aiichiro Nakano; Guangming Tan; Priya Vashishta; Dongrui Fan; Hao Zhang 009; Rajiv K. Kalia; Fenglong Song (Conf. Computing Frontiers, 2011)

Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters. - Liu Peng; Manaschai Kunaseth; Hikmet Dursun; Ken-ichi Nomura; Weiqiang Wang; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (J. Supercomput., 2011)

Memory-Access Optimization of Parallel Molecular Dynamics Simulation via Dynamic Data Reordering. - Manaschai Kunaseth; Ken-ichi Nomura; Hikmet Dursun; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Euro-Par, 2012)

Molecular Dynamics Simulation of Amorphous SiO2 Fracture. - Aaron Knoll; Joseph A. Insley; Michael E. Papka; Ken-ichi Nomura; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (SC Companion, 2012)

Hierarchical parallelization and optimization of high-order stencil computations on multicore clusters. - Hikmet Dursun; Manaschai Kunaseth; Ken-ichi Nomura; Jacqueline Chame; Robert F. Lucas; Chun Chen 002; Mary W. Hall; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (J. Supercomput., 2012)

Performance Characteristics of Hardware Transactional Memory for Molecular Dynamics Application on BlueGene/Q: Toward Efficient Multithreading Strategies for Large-Scale Scientific Applications. - Manaschai Kunaseth; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; David F. Richards; James N. Glosli (IPDPS Workshops, 2013)

A scalable parallel algorithm for dynamic range-limited n-tuple computation in many-body molecular dynamics simulation. - Manaschai Kunaseth; Rajiv K. Kalia; Aiichiro Nakano; Ken-ichi Nomura; Priya Vashishta (SC, 2013)

Large nonadiabatic quantum molecular dynamics simulations on parallel computers. - Fuyuki Shimojo; Satoshi Ohmura; Weiwei Mou; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Phys. Commun., 2013)

Scalability study of molecular dynamics simulation on Godson-T many-core architecture. - Liu Peng; Guangming Tan; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Dongrui Fan; Hao Zhang 009; Fenglong Song (J. Parallel Distributed Comput., 2013)

Analysis of scalable data-privatization threading algorithms for hybrid MPI/OpenMP parallelization of molecular dynamics. - Manaschai Kunaseth; David F. Richards; James N. Glosli; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (J. Supercomput., 2013)

Metascalable Quantum Molecular Dynamics Simulations of Hydrogen-on-Demand. - Ken-ichi Nomura; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Kohei Shimamura; Fuyuki Shimojo; Manaschai Kunaseth; Paul C. Messina; Nichols A. Romero (SC, 2014)

Quantum Molecular Dynamics in the Post-Petaflops Era. - Nichols A. Romero; Aiichiro Nakano; Katherine Riley; Fuyuki Shimojo; Rajiv K. Kalia; Priya Vashishta; Paul C. Messina (Computer, 2015)

An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations. - Ken-ichi Nomura; Patrick E. Small; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Phys. Commun., 2015)

Order-Invariant Real Number Summation: Circumventing Accuracy Loss for Multimillion Summands on Multiple Parallel Architectures. - Patrick E. Small; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (IPDPS, 2016)

A high-throughput multiobjective genetic-algorithm workflow for in situ training of reactive molecular-dynamics force fields. - Ho Ching Cheng; Pankaj Rajak; Chunyang Sheng; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (SpringSim (HPS), 2016)

A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics. - Hye Suk Byun; Mohamed Y. El-Naggar; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Phys. Commun., 2017)

Acceleration of Dynamic n-Tuple Computations in Many-Body Molecular Dynamics. - Patrick E. Small; Kuang Liu; Subodh Tiwari; Rajiv K. Kalia; Aiichiro Nakano; Ken-ichi Nomura; Priya Vashishta (HPC Asia, 2018)

Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis. - Ying Li; Ken-ichi Nomura; Joseph A. Insley; Vitali A. Morozov; Kalyan Kumaran; Nichols A. Romero; William A. Goddard III; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Sci. Eng., 2019)

Game-Engine-Assisted Research platform for Scientific computing (GEARS) in Virtual Reality. - Brandon K. Horton; Rajiv K. Kalia; Erick Moen; Aiichiro Nakano; Ken-ichi Nomura; Michael Qian; Priya Vashishta; Anders Hafreager (SoftwareX, 2019)

QXMD: An open-source program for nonadiabatic quantum molecular dynamics. - Fuyuki Shimojo; Shogo Fukushima; Hiroyuki Kumazoe; Masaaki Misawa; Satoshi Ohmura; Pankaj Rajak; Kohei Shimamura; Lindsay Bassman Oftelie; Subodh Tiwari; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (SoftwareX, 2019)

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials. - Subodh C. Tiwari; Aravind Krishnamoorthy; Pankaj Rajak; Putt Sakdhnagool; Manaschai Kunaseth; Fuyuki Shimojo; Shogo Fukushima; Aiichiro Nakano; Ye Luo; Rajiv K. Kalia; Ken-ichi Nomura; Priya Vashishta (HPC Asia, 2020)

Neural Network Molecular Dynamics at Scale. - Pankaj Rajak; Kuang Liu; Aravind Krishnamoorthy; Rajiv K. Kalia; Aiichiro Nakano; Ken-ichi Nomura; Subodh C. Tiwari; Priya Vashishta (IPDPS Workshops, 2020)

Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning. - Pankaj Rajak; Aravind Krishnamoorthy; Ankit Mishra; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (CoRR, 2020)

Physics-informed Neural-Network Software for Molecular Dynamics Applications. - Taufeq Mohammed Razakh; Beibei Wang; Shane Jackson; Rajiv K. Kalia; Aiichiro Nakano; Ken-ichi Nomura; Priya Vashishta (CoRR, 2020)

Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations. - Aravind Krishnamoorthy; Ankit Mishra; Nicholas Grabar; Nitish Baradwaj; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Phys. Commun., 2020)

RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution. - Ken-ichi Nomura; Rajiv K. Kalia; Aiichiro Nakano; Pankaj Rajak; Priya Vashishta (SoftwareX, 2020)

Ex-NNQMD: Extreme-Scale Neural Network Quantum Molecular Dynamics. - Pankaj Rajak; Anikeya Aditya; Shogo Fukushima; Rajiv K. Kalia; Thomas Linker; Kuang Liu; Ye Luo; Aiichiro Nakano; Ken-ichi Nomura; Kohei Shimamura; Fuyuki Shimojo; Priya Vashishta (IPDPS Workshops, 2021)

Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations. - Antonina L. Nazarova; Liqiu Yang; Kuang Liu; Ankit Mishra; Rajiv K. Kalia; Ken-ichi Nomura; Aiichiro Nakano; Priya Vashishta; Pankaj Rajak (J. Chem. Inf. Model., 2021)

MISTIQS: An open-source software for performing quantum dynamics simulations on quantum computers. - Connor Powers; Lindsay Bassman; Thomas Linker; Ken-ichi Nomura; Sahil Gulania; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (SoftwareX, 2021)

PND: Physics-informed neural-network software for molecular dynamics applications. - Taufeq Mohammed Razakh; Beibei Wang; Shane Jackson; Rajiv K. Kalia; Aiichiro Nakano; Ken-ichi Nomura; Priya Vashishta (SoftwareX, 2021)

Multiscale Graph Neural Networks for Protein Residue Contact Map Prediction. - Kuang Liu; Rajiv K. Kalia; Xinlian Liu; Aiichiro Nakano; Ken-ichi Nomura; Priya Vashishta; Rafael Zamora-Resendiz (CoRR, 2022)

Neural Network for Principle of Least Action. - Beibei Wang; Shane Jackson; Aiichiro Nakano; Ken-ichi Nomura; Priya Vashishta; Rajiv K. Kalia; Mark Stevens (J. Chem. Inf. Model., 2022)

Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization. - Hikaru Ibayashi; Taufeq Mohammed Razakh; Liqiu Yang; Thomas Linker; Marco Olguin; Shinnosuke Hattori; Ye Luo; Rajiv K. Kalia; Aiichiro Nakano; Ken-ichi Nomura; Priya Vashishta (ISC, 2023)

Accelerating Quantum Light-Matter Dynamics on Graphics Processing Units. - Taufeq Mohammed Razakh; Thomas Linker; Ye Luo; Rajiv K. Kalia; Ken-ichi Nomura; Priya Vashishta; Aiichiro Nakano (IPDPS (Workshops), 2024)

Generative AI-driven forecasting of oil production. - Yash Gandhi; Kexin Zheng; Birendra Jha; Ken-ichi Nomura; Aiichiro Nakano; Priya Vashishta; Rajiv K. Kalia (CoRR, 2024)