Priya Vashishta

Publication Activity (10 Years)

Years Active: 1989-2024
Publications (10 Years): 22

Top Topics

Scientific Computing

Molecular Dynamics

Graphics Processing Units

Top Venues

Comput. Phys. Commun.

IPDPS Workshops

Publications

Taufeq Mohammed Razakh, Thomas Linker, Ye Luo, Rajiv K. Kalia, Ken-ichi Nomura, Priya Vashishta, Aiichiro Nakano
Accelerating Quantum Light-Matter Dynamics on Graphics Processing Units. IPDPS (Workshops) (2024)
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
Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization. CoRR (2023)
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
Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization. ISC (2023)
Kuang Liu, Rajiv K. Kalia, Xinlian Liu, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta, Rafael Zamora-Resendiz
Multiscale Graph Neural Networks for Protein Residue Contact Map Prediction. CoRR (2022)
Beibei Wang, Shane Jackson, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta, Rajiv K. Kalia, Mark Stevens
Neural Network for Principle of Least Action. J. Chem. Inf. Model. 62 (14) (2022)
Antonina L. Nazarova, Liqiu Yang, Kuang Liu, Ankit Mishra, Rajiv K. Kalia, Ken-ichi Nomura, Aiichiro Nakano, Priya Vashishta, Pankaj Rajak
Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations. J. Chem. Inf. Model. 61 (5) (2021)
Connor Powers, Lindsay Bassman, Thomas Linker, Ken-ichi Nomura, Sahil Gulania, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
MISTIQS: An open-source software for performing quantum dynamics simulations on quantum computers. SoftwareX 14 (2021)
Taufeq Mohammed Razakh, Beibei Wang, Shane Jackson, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta
PND: Physics-informed neural-network software for molecular dynamics applications. SoftwareX 15 (2021)
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
Ex-NNQMD: Extreme-Scale Neural Network Quantum Molecular Dynamics. IPDPS Workshops (2021)
Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Pankaj Rajak, Priya Vashishta
RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution. SoftwareX 11 (2020)
Taufeq Mohammed Razakh, Beibei Wang, Shane Jackson, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta
Physics-informed Neural-Network Software for Molecular Dynamics Applications. CoRR (2020)
Pankaj Rajak, Aravind Krishnamoorthy, Ankit Mishra, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning. CoRR (2020)
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
Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials. HPC Asia (2020)
Aravind Krishnamoorthy, Ankit Mishra, Nicholas Grabar, Nitish Baradwaj, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations. Comput. Phys. Commun. 254 (2020)
Pankaj Rajak, Kuang Liu, Aravind Krishnamoorthy, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Subodh C. Tiwari, Priya Vashishta
Neural Network Molecular Dynamics at Scale. IPDPS Workshops (2020)
Fuyuki Shimojo, Shogo Fukushima, Hiroyuki Kumazoe, Masaaki Misawa, Satoshi Ohmura, Pankaj Rajak, Kohei Shimamura, Lindsay Bassman, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
QXMD: An open-source program for nonadiabatic quantum molecular dynamics. SoftwareX 10 (2019)
Ying Li, Ken-ichi Nomura, Joseph A. Insley, Vitali A. Morozov, Kalyan Kumaran, Nichols A. Romero, William A. Goddard, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis. Comput. Sci. Eng. 21 (5) (2019)
Brandon K. Horton, Rajiv K. Kalia, Erick Moen, Aiichiro Nakano, Ken-ichi Nomura, Michael Qian, Priya Vashishta, Anders Hafreager
Game-Engine-Assisted Research platform for Scientific computing (GEARS) in Virtual Reality. SoftwareX 9 (2019)
Patrick E. Small, Kuang Liu, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta
Acceleration of Dynamic n-Tuple Computations in Many-Body Molecular Dynamics. HPC Asia (2018)
Hye Suk Byun, Mohamed Y. El-Naggar, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics. Comput. Phys. Commun. 219 (2017)
Ho Ching Cheng, Pankaj Rajak, Chunyang Sheng, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
training of reactive molecular-dynamics force fields. SpringSim (HPS) (2016)
Patrick E. Small, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Order-Invariant Real Number Summation: Circumventing Accuracy Loss for Multimillion Summands on Multiple Parallel Architectures. IPDPS (2016)
Ken-ichi Nomura, Patrick E. Small, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations. Comput. Phys. Commun. 192 (2015)
Nichols A. Romero, Aiichiro Nakano, Katherine Riley, Fuyuki Shimojo, Rajiv K. Kalia, Priya Vashishta, Paul C. Messina
Quantum Molecular Dynamics in the Post-Petaflops Era. Computer 48 (11) (2015)
Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Kohei Shimamura, Fuyuki Shimojo, Manaschai Kunaseth, Paul C. Messina, Nichols A. Romero
Metascalable Quantum Molecular Dynamics Simulations of Hydrogen-on-Demand. SC (2014)
Manaschai Kunaseth, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, David F. Richards, James N. Glosli
Performance Characteristics of Hardware Transactional Memory for Molecular Dynamics Application on BlueGene/Q: Toward Efficient Multithreading Strategies for Large-Scale Scientific Applications. IPDPS Workshops (2013)
Liu Peng, Guangming Tan, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Dongrui Fan, Hao Zhang, Fenglong Song
Scalability study of molecular dynamics simulation on Godson-T many-core architecture. J. Parallel Distributed Comput. 73 (11) (2013)
Manaschai Kunaseth, David F. Richards, James N. Glosli, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Analysis of scalable data-privatization threading algorithms for hybrid MPI/OpenMP parallelization of molecular dynamics. J. Supercomput. 66 (1) (2013)
Fuyuki Shimojo, Satoshi Ohmura, Weiwei Mou, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Large nonadiabatic quantum molecular dynamics simulations on parallel computers. Comput. Phys. Commun. 184 (1) (2013)
Manaschai Kunaseth, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, Priya Vashishta
-tuple computation in many-body molecular dynamics simulation. SC (2013)
Manaschai Kunaseth, Ken-ichi Nomura, Hikmet Dursun, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Memory-Access Optimization of Parallel Molecular Dynamics Simulation via Dynamic Data Reordering. Euro-Par (2012)
Hikmet Dursun, Manaschai Kunaseth, Ken-ichi Nomura, Jacqueline Chame, Robert F. Lucas, Chun Chen, Mary W. Hall, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Hierarchical parallelization and optimization of high-order stencil computations on multicore clusters. J. Supercomput. 62 (2) (2012)
Aaron Knoll, Joseph A. Insley, Michael E. Papka, Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Molecular Dynamics Simulation of Amorphous SiO2 Fracture. SC Companion (2012)
Liu Peng, Manaschai Kunaseth, Hikmet Dursun, Ken-ichi Nomura, Weiqiang Wang, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters. J. Supercomput. 57 (1) (2011)
Liu Peng, Aiichiro Nakano, Guangming Tan, Priya Vashishta, Dongrui Fan, Hao Zhang, Rajiv K. Kalia, Fenglong Song
many-core processor. Conf. Computing Frontiers (2011)
Henry Yuen, Fuyuki Shimojo, Kevin J. Zhang, Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
DNA Sequencing via Quantum Mechanics and Machine Learning CoRR (2010)
Liu Peng, Guangming Tan, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Dongrui Fan, Ninghui Sun
Preliminary Investigation of Accelerating Molecular Dynamics Simulation on Godson-T Many-Core Processor. Euro-Par Workshops (2010)
Manaschai Kunaseth, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Performance Modeling, Analysis, and Optimization of Cell-List Based Molecular Dynamics. CSC (2010)
Hikmet Dursun, Kevin J. Barker, Darren J. Kerbyson, Scott Pakin, Richard Seymour, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
An MPI Performance Monitoring Interface for Cell Based Compute Nodes. Parallel Process. Lett. 19 (4) (2009)
Hikmet Dursun, Ken-ichi Nomura, Weiqiang Wang, Manaschai Kunaseth, Liu Peng, Richard Seymour, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
In-Core Optimization of High-Order Stencil Computations. PDPTA (2009)
Ken-ichi Nomura, Richard Seymour, Weiqiang Wang, Hikmet Dursun, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Fuyuki Shimojo, Lin H. Yang
A metascalable computing framework for large spatiotemporal-scale atomistic simulations. IPDPS (2009)
Liu Peng, Manaschai Kunaseth, Hikmet Dursun, Ken-ichi Nomura, Weiqiang Wang, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
A Scalable Hierarchical Parallelization Framework for Molecular Dynamics Simulation on Multicore Clusters. PDPTA (2009)
Liu Peng, Richard Seymour, Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Alexander Loddoch, Michael Netzband, William R. Volz, Chap C. Wong
High-order stencil computations on multicore clusters. IPDPS (2009)
Hikmet Dursun, Ken-ichi Nomura, Liu Peng, Richard Seymour, Weiqiang Wang, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
A Multilevel Parallelization Framework for High-Order Stencil Computations. Euro-Par (2009)
Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations. Comput. Phys. Commun. 178 (2) (2008)
Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, Ashish Sharma, Priya Vashishta, Fuyuki Shimojo, Adri C. T. van Duin, William A. Goddard, Rupak Biswas, Deepak Srivastava, Lin H. Yang
De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers. Int. J. High Perform. Comput. Appl. 22 (1) (2008)
Liu Peng, Ken-ichi Nomura, Takehiro Oyakawa, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Parallel Lattice Boltzmann Flow Simulation on Emerging Multi-core Platforms. Euro-Par (2008)
Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano
Multimillion atom simulations of dynamics of wing cracks and nanoscale damage in glass, and hypervelocity impact damage in ceramics. Comput. Phys. Commun. 177 (1-2) (2007)
Bhupesh Bansal, Ümit V. Çatalyürek, Jacqueline Chame, Chun Chen, Ewa Deelman, Yolanda Gil, Mary W. Hall, Vijay S. Kumar, Tahsin M. Kurç, Kristina Lerman, Aiichiro Nakano, Yoon-Ju Lee Nelson, Joel H. Saltz, Ashish Sharma, Priya Vashishta
Intelligent Optimization of Parallel and Distributed Applications. IPDPS (2007)
Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Jorge L. Landa
Parallel history matching and associated forecast at the center for interactive smart oilfield technologies. J. Supercomput. 41 (2) (2007)
Cheng Zhang, Bhupesh Bansal, Paulo S. Branicio, Rajiv K. Kalia, Aiichiro Nakano, Ashish Sharma, Priya Vashishta
Collision-free spatial hash functions for structural analysis of billion-vertex chemical bond networks. Comput. Phys. Commun. 175 (5) (2006)
Hiroshi Takemiya, Yoshio Tanaka, Satoshi Sekiguchi, Shuji Ogata, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Grid applications - Sustainable adaptive grid supercomputing: multiscale simulation of semiconductor processing across the pacific. SC (2006)
Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory. Comput. Phys. Commun. 167 (3) (2005)
Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Jorge L. Landa
Parallel History Matching and Associated Forecast at the Center for Interactive Smart Oilfield Technologies. PDPTA (2005)
Ashish Sharma, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Scalable and portable visualization of large atomistic datasets. Comput. Phys. Commun. 163 (1) (2004)
Ashish Sharma, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Large multidimensional data visualization for materials science. Comput. Sci. Eng. 5 (2) (2003)
Ashish Sharma, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Sanjay Kodiyalam, Paul Miller, Wei Zhao, Xinlian Liu, Timothy Campbell, Andy Haas
Immersive and Interactive Exploration of Billion-Atom Systems. Presence Teleoperators Virtual Environ. 12 (1) (2003)
Hideaki Kikuchi, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Fuyuki Shimojo, Subhash Saini
Scalability of a Low-Cost Multi-Teraflop Linux Cluster for High-End Classical Atomistic and Quantum Mechanical Simulations. IPDPS (2003)
Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano
Info-Bio-Nano Interface: High-Performance Computing & Visualization. HiPC (2002)
Ashish Sharma, Xinlian Liu, Paul Miller, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Wei Zhao, Timothy Campbell, Andy Haas
Immersive and Interactive Exploration of Billion-Atom Systems. VR (2002)
Hideaki Kikuchi, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Hiroshi Iyetomi, Shuji Ogata, Takahisa Kouno, Fuyuki Shimojo, Kenji Tsuruta, Subhash Saini
Collaborative simulation grid: multiscale quantum-mechanical/classical atomistic simulations on distributed PC clusters in the US and Japan. SC (2002)
Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Timothy Campbell, Shuji Ogata, Fuyuki Shimojo, Subhash Saini
Scalable atomistic simulation algorithms for materials research. Sci. Program. 10 (4) (2002)
Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Timothy Campbell, Shuji Ogata, Fuyuki Shimojo, Subhash Saini
Scalable atomistic simulation algorithms for materials research. SC (2001)
Aiichiro Nakano, Martina E. Bachlechner, Rajiv K. Kalia, Elefterios Lidorikis, Priya Vashishta, George Z. Voyiadjis, Timothy Campbell, Shuji Ogata, Fuyuki Shimojo
Multiscale simulation of nanosystems. Comput. Sci. Eng. 3 (4) (2001)
Fuyuki Shimojo, Timothy Campbell, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Shuji Ogata, Kenji Tsuruta
A scalable molecular-dynamics algorithm suite for materials simulations: design-space diagram on 1024 Cray T3E processors. Future Gener. Comput. Syst. 17 (3) (2000)
Priya Vashishta, Aiichiro Nakano
Dynamic Fracture Analysis. Comput. Sci. Eng. 1 (5) (1999)
Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano
Large-scale atomistic simulations of dynamic fracture. Comput. Sci. Eng. 1 (5) (1999)
Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta
Scalable molecular-dynamics, visualization, and data management algorithms for materials simulations. Comput. Sci. Eng. 1 (5) (1999)
Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta
Multilevel Algorithms for Large-scope Molecular Dynamics Simulations of Nanostructures on Parallel Computers. VLSI Design 1998 (1) (1998)
Rajiv K. Kalia, Priya Vashishta, Lin H. Yang, Fred W. Dech, John Rowlan
Quantum Molecular Dynamics: a New Algorithm for Linear and Nonlinear Electron Transport in Disordered Materials. Int. J. High Perform. Comput. Appl. 4 (3) (1990)
D. L. Greenwell, Rajiv K. Kalia, J. C. Patterson, Priya Vashishta
Molecular Dynamics Algorithm on the Connection Machine. Int. J. High Speed Comput. 1 (2) (1989)