Rajiv K. Kalia

71 papers A* 1A 10C 3Misc 4Journal 41Unranked 12

Year	Rank	Type	Title / Venue / Authors
2025	A	`conf`	Multiscale Light-Matter Dynamics in Quantum Materials: From Electrons to Topological Superlattices. SC Taufeq Mohammed Razakh, Thomas Linker, Ye Luo, Nariman Piroozan, Simon John Pennycook, Nalini Kumar, Albert Musaelian, Anders Johansson, Boris Kozinsky, Rajiv K. Kalia, Priya Vashishta, Fuyuki Shimojo, Shinnosuke Hattori, Ken-ichi Nomura, Aiichiro Nakano
2024	—	`conf`	Accelerating Quantum Light-Matter Dynamics on Graphics Processing Units. IPDPS (Workshops) Taufeq Mohammed Razakh, Thomas Linker, Ye Luo, Rajiv K. Kalia, Ken-ichi Nomura, Priya Vashishta, Aiichiro Nakano
2024	J	`jnl`	Generative AI-driven forecasting of oil production. CoRR Yash Gandhi, Kexin Zheng, Birendra Jha, Ken-ichi Nomura, Aiichiro Nakano, Priya Vashishta, Rajiv K. Kalia
2023	C	`conf`	Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization. ISC 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
2023	J	`jnl`	Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization. CoRR 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
2022	J	`jnl`	Multiscale Graph Neural Networks for Protein Residue Contact Map Prediction. CoRR Kuang Liu, Rajiv K. Kalia, Xinlian Liu, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta, Rafael Zamora-Resendiz
2022	J	`jnl`	Neural Network for Principle of Least Action. J. Chem. Inf. Model. Beibei Wang, Shane Jackson, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta, Rajiv K. Kalia, Mark Stevens
2021	J	`jnl`	Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations. J. Chem. Inf. Model. Antonina L. Nazarova, Liqiu Yang, Kuang Liu, Ankit Mishra, Rajiv K. Kalia, Ken-ichi Nomura, Aiichiro Nakano, Priya Vashishta, Pankaj Rajak
2021	—	`conf`	Ex-NNQMD: Extreme-Scale Neural Network Quantum Molecular Dynamics. IPDPS Workshops 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
2021	J	`jnl`	MISTIQS: An open-source software for performing quantum dynamics simulations on quantum computers. SoftwareX Connor Powers, Lindsay Bassman, Thomas Linker, Ken-ichi Nomura, Sahil Gulania, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2021	J	`jnl`	PND: Physics-informed neural-network software for molecular dynamics applications. SoftwareX Taufeq Mohammed Razakh, Beibei Wang, Shane Jackson, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta
2020	J	`jnl`	Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations. Comput. Phys. Commun. Aravind Krishnamoorthy, Ankit Mishra, Nicholas Grabar, Nitish Baradwaj, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2020	—	`conf`	Neural Network Molecular Dynamics at Scale. IPDPS Workshops Pankaj Rajak, Kuang Liu, Aravind Krishnamoorthy, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Subodh C. Tiwari, Priya Vashishta
2020	J	`jnl`	Physics-informed Neural-Network Software for Molecular Dynamics Applications. CoRR Taufeq Mohammed Razakh, Beibei Wang, Shane Jackson, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta
2020	J	`jnl`	Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning. CoRR Pankaj Rajak, Aravind Krishnamoorthy, Ankit Mishra, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2020	C	`conf`	Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials. HPC Asia 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
2020	J	`jnl`	RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution. SoftwareX Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Pankaj Rajak, Priya Vashishta
2019	J	`jnl`	Game-Engine-Assisted Research platform for Scientific computing (GEARS) in Virtual Reality. SoftwareX Brandon K. Horton, Rajiv K. Kalia, Erick Moen, Aiichiro Nakano, Ken-ichi Nomura, Michael Qian, Priya Vashishta, Anders Hafreager
2019	J	`jnl`	QXMD: An open-source program for nonadiabatic quantum molecular dynamics. SoftwareX 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
2019	J	`jnl`	Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis. Comput. Sci. Eng. 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
2018	C	`conf`	Acceleration of Dynamic n-Tuple Computations in Many-Body Molecular Dynamics. HPC Asia Patrick E. Small, Kuang Liu, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta
2017	J	`jnl`	A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics. Comput. Phys. Commun. Hye Suk Byun, Mohamed Y. El-Naggar, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2016	—	`conf`	A high-throughput multiobjective genetic-algorithm workflow for SpringSim (HPS) Ho Ching Cheng, Pankaj Rajak, Chunyang Sheng, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2016	A	`conf`	Order-Invariant Real Number Summation: Circumventing Accuracy Loss for Multimillion Summands on Multiple Parallel Architectures. IPDPS Patrick E. Small, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2015	J	`jnl`	An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations. Comput. Phys. Commun. Ken-ichi Nomura, Patrick E. Small, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2015	J	`jnl`	Quantum Molecular Dynamics in the Post-Petaflops Era. Computer Nichols A. Romero, Aiichiro Nakano, Katherine Riley, Fuyuki Shimojo, Rajiv K. Kalia, Priya Vashishta, Paul C. Messina
2014	A	`conf`	Metascalable Quantum Molecular Dynamics Simulations of Hydrogen-on-Demand. SC Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Kohei Shimamura, Fuyuki Shimojo, Manaschai Kunaseth, Paul C. Messina, Nichols A. Romero
2013	A	`conf`	A scalable parallel algorithm for dynamic range-limited SC Manaschai Kunaseth, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta
2013	J	`jnl`	Analysis of scalable data-privatization threading algorithms for hybrid MPI/OpenMP parallelization of molecular dynamics. J. Supercomput. Manaschai Kunaseth, David F. Richards, James N. Glosli, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2013	J	`jnl`	Large nonadiabatic quantum molecular dynamics simulations on parallel computers. Comput. Phys. Commun. Fuyuki Shimojo, Satoshi Ohmura, Weiwei Mou, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2013	—	`conf`	Performance Characteristics of Hardware Transactional Memory for Molecular Dynamics Application on BlueGene/Q: Toward Efficient Multithreading Strategies for Large-Scale Scientific Applications. IPDPS Workshops Manaschai Kunaseth, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, David F. Richards, James N. Glosli
2013	J	`jnl`	Scalability study of molecular dynamics simulation on Godson-T many-core architecture. J. Parallel Distributed Comput. Liu Peng, Guangming Tan, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Dongrui Fan, Hao Zhang, Fenglong Song
2012	J	`jnl`	Hierarchical parallelization and optimization of high-order stencil computations on multicore clusters. J. Supercomput. Hikmet Dursun, Manaschai Kunaseth, Ken-ichi Nomura, Jacqueline Chame, Robert F. Lucas, Chun Chen, Mary W. Hall, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2012	—	`conf`	Memory-Access Optimization of Parallel Molecular Dynamics Simulation via Dynamic Data Reordering. Euro-Par Manaschai Kunaseth, Ken-ichi Nomura, Hikmet Dursun, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2012	—	`conf`	Molecular Dynamics Simulation of Amorphous SiO2 Fracture. SC Companion Aaron Knoll, Joseph A. Insley, Michael E. Papka, Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2011	J	`jnl`	Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters. J. Supercomput. Liu Peng, Manaschai Kunaseth, Hikmet Dursun, Ken-ichi Nomura, Weiqiang Wang, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2011	—	`conf`	Performance analysis and optimization of molecular dynamics simulation on Conf. Computing Frontiers Liu Peng, Aiichiro Nakano, Guangming Tan, Priya Vashishta, Dongrui Fan, Hao Zhang, Rajiv K. Kalia, Fenglong Song
2010	J	`jnl`	DNA Sequencing via Quantum Mechanics and Machine Learning CoRR Henry Yuen, Fuyuki Shimojo, Kevin J. Zhang, Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2010	—	`conf`	Performance Modeling, Analysis, and Optimization of Cell-List Based Molecular Dynamics. CSC Manaschai Kunaseth, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2010	—	`conf`	Preliminary Investigation of Accelerating Molecular Dynamics Simulation on Godson-T Many-Core Processor. Euro-Par Workshops Liu Peng, Guangming Tan, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Dongrui Fan, Ninghui Sun
2009	—	`conf`	A Multilevel Parallelization Framework for High-Order Stencil Computations. Euro-Par Hikmet Dursun, Ken-ichi Nomura, Liu Peng, Richard Seymour, Weiqiang Wang, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2009	Misc	`conf`	A Scalable Hierarchical Parallelization Framework for Molecular Dynamics Simulation on Multicore Clusters. PDPTA Liu Peng, Manaschai Kunaseth, Hikmet Dursun, Ken-ichi Nomura, Weiqiang Wang, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2009	A	`conf`	A metascalable computing framework for large spatiotemporal-scale atomistic simulations. IPDPS Ken-ichi Nomura, Richard Seymour, Weiqiang Wang, Hikmet Dursun, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Fuyuki Shimojo, Lin H. Yang
2009	J	`jnl`	An MPI Performance Monitoring Interface for Cell Based Compute Nodes. Parallel Process. Lett. Hikmet Dursun, Kevin J. Barker, Darren J. Kerbyson, Scott Pakin, Richard Seymour, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2009	A	`conf`	High-order stencil computations on multicore clusters. IPDPS Liu Peng, Richard Seymour, Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Alexander Loddoch, Michael Netzband, William R. Volz, Chap C. Wong
2009	Misc	`conf`	In-Core Optimization of High-Order Stencil Computations. PDPTA Hikmet Dursun, Ken-ichi Nomura, Weiqiang Wang, Manaschai Kunaseth, Liu Peng, Richard Seymour, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2008	J	`jnl`	A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations. Comput. Phys. Commun. Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2008	J	`jnl`	De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers. Int. J. High Perform. Comput. Appl. Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, Ashish Sharma, Priya Vashishta, Fuyuki Shimojo, Adri C. T. van Duin, William A. Goddard III, Rupak Biswas, Deepak Srivastava, Lin H. Yang
2008	—	`conf`	Parallel Lattice Boltzmann Flow Simulation on Emerging Multi-core Platforms. Euro-Par Liu Peng, Ken-ichi Nomura, Takehiro Oyakawa, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2007	J	`jnl`	Multimillion atom simulations of dynamics of wing cracks and nanoscale damage in glass, and hypervelocity impact damage in ceramics. Comput. Phys. Commun. Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano
2007	J	`jnl`	Parallel history matching and associated forecast at the center for interactive smart oilfield technologies. J. Supercomput. Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Jorge L. Landa
2006	J	`jnl`	Collision-free spatial hash functions for structural analysis of billion-vertex chemical bond networks. Comput. Phys. Commun. Cheng Zhang, Bhupesh Bansal, Paulo S. Branicio, Rajiv K. Kalia, Aiichiro Nakano, Ashish Sharma, Priya Vashishta
2006	A	`conf`	Grid applications - Sustainable adaptive grid supercomputing: multiscale simulation of semiconductor processing across the pacific. SC Hiroshi Takemiya, Yoshio Tanaka, Satoshi Sekiguchi, Shuji Ogata, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2005	J	`jnl`	Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory. Comput. Phys. Commun. Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2005	Misc	`conf`	Parallel History Matching and Associated Forecast at the Center for Interactive Smart Oilfield Technologies. PDPTA Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Jorge L. Landa
2004	J	`jnl`	Scalable and portable visualization of large atomistic datasets. Comput. Phys. Commun. Ashish Sharma, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2003	J	`jnl`	Immersive and Interactive Exploration of Billion-Atom Systems. Presence Teleoperators Virtual Environ. Ashish Sharma, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Sanjay Kodiyalam, Paul Miller, Wei Zhao, Xinlian Liu, Timothy Campbell, Andy Haas
2003	J	`jnl`	Large multidimensional data visualization for materials science. Comput. Sci. Eng. Ashish Sharma, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2003	A	`conf`	Scalability of a Low-Cost Multi-Teraflop Linux Cluster for High-End Classical Atomistic and Quantum Mechanical Simulations. IPDPS Hideaki Kikuchi, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Fuyuki Shimojo, Subhash Saini
2002	A	`conf`	Collaborative simulation grid: multiscale quantum-mechanical/classical atomistic simulations on distributed PC clusters in the US and Japan. SC Hideaki Kikuchi, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Hiroshi Iyetomi, Shuji Ogata, Takahisa Kouno, Fuyuki Shimojo, Kenji Tsuruta, Subhash Saini
2002	A*	`conf`	Immersive and Interactive Exploration of Billion-Atom Systems. VR Ashish Sharma, Xinlian Liu, Paul Miller, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Wei Zhao, Timothy Campbell, Andy Haas
2002	Misc	`conf`	Info-Bio-Nano Interface: High-Performance Computing & Visualization. HiPC Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano
2002	J	`jnl`	Scalable atomistic simulation algorithms for materials research. Sci. Program. Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Timothy Campbell, Shuji Ogata, Fuyuki Shimojo, Subhash Saini
2001	J	`jnl`	Multiscale simulation of nanosystems. Comput. Sci. Eng. Aiichiro Nakano, Martina E. Bachlechner, Rajiv K. Kalia, Elefterios Lidorikis, Priya Vashishta, George Z. Voyiadjis, Timothy Campbell, Shuji Ogata, Fuyuki Shimojo
2001	A	`conf`	Scalable atomistic simulation algorithms for materials research. SC Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Timothy Campbell, Shuji Ogata, Fuyuki Shimojo, Subhash Saini
2000	J	`jnl`	A scalable molecular-dynamics algorithm suite for materials simulations: design-space diagram on 1024 Cray T3E processors. Future Gener. Comput. Syst. Fuyuki Shimojo, Timothy Campbell, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Shuji Ogata, Kenji Tsuruta
1999	J	`jnl`	Large-scale atomistic simulations of dynamic fracture. Comput. Sci. Eng. Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano
1999	J	`jnl`	Scalable molecular-dynamics, visualization, and data management algorithms for materials simulations. Comput. Sci. Eng. Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta
1998	J	`jnl`	Multilevel Algorithms for Large-scope Molecular Dynamics Simulations of Nanostructures on Parallel Computers. VLSI Design Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta
1990	J	`jnl`	Quantum Molecular Dynamics: a New Algorithm for Linear and Nonlinear Electron Transport in Disordered Materials. Int. J. High Perform. Comput. Appl. Rajiv K. Kalia, Priya Vashishta, Lin H. Yang, Fred W. Dech, John Rowlan
1989	J	`jnl`	Molecular Dynamics Algorithm on the Connection Machine. Int. J. High Speed Comput. D. L. Greenwell, Rajiv K. Kalia, J. C. Patterson, Priya Vashishta