Rajiv K. Kalia

Rajiv K. Kalia, Sungwook Hong, Priya Vashishta, 2018, 2018 IEEE/ACM 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (scalA).

Scalable molecular-dynamics, visualization, and data management algorithms for materials simulations

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 1989, Comput. Sci. Eng..

Order-Invariant Real Number Summation: Circumventing Accuracy Loss for Multimillion Summands on Multiple Parallel Architectures

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2016, 2016 IEEE International Parallel and Distributed Processing Symposium (IPDPS).

An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2015, Comput. Phys. Commun..

Neural Network Molecular Dynamics at Scale

Rajiv K. Kalia, Ken-ichi Nomura, Pankaj Rajak, 2020, 2020 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW).

Scalable I/O of large-scale molecular dynamics simulations: A data-compression algorithm

Rajiv K. Kalia, Priya Vashishta, Xinlian Liu, 2000 .

DNA Sequencing via Quantum Mechanics and Machine Learning pdf

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2010, ArXiv.

Performance Characteristics of Hardware Transactional Memory for Molecular Dynamics Application on BlueGene/Q: Toward Efficient Multithreading Strategies for Large-Scale Scientific Applications

Rajiv K. Kalia, Priya Vashishta, James N. Glosli, 2013, 2013 IEEE International Symposium on Parallel & Distributed Processing, Workshops and Phd Forum.

Large nonadiabatic quantum molecular dynamics simulations on parallel computers

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2013, Comput. Phys. Commun..

International Conference (1st) on Multiscale Materials Phenomena in Harsh Environments Held in Limassol, Cyprus on June 19-24, 2000

George Z. Voyiadjis, Rajiv K. Kalia, Priya Vashishta, 2000 .

A high-throughput multiobjective genetic-algorithm workflow for in situ training of reactive molecular-dynamics force fields

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2016, SpringSim.

Molecular Dynamics Algorithm on the Connection Machine

Rajiv K. Kalia, Priya Vashishta, D. L. Greenwell, 1989, Int. J. High Speed Comput..

Immersive and interactive exploration of billion atom systems

Wei Zhao, Andy Haas, Paul Miller, 2002, Proceedings IEEE Virtual Reality 2002.

An MPI Performance Monitoring Interface for Cell Based Compute Nodes

Scott Pakin, Darren J. Kerbyson, Kevin J. Barker, 2009, Parallel Process. Lett..

Computer Simulation of Network Glasses and Molecular Dynamics Algorithm on SIMD and MIMD Machines

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 1992 .

Collision-free spatial hash functions for structural analysis of billion-vertex chemical bond networks

Cheng Zhang, Ashish Sharma, Rajiv K. Kalia, 2006, Comput. Phys. Commun..

A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics

Rajiv K. Kalia, Priya Vashishta, Mohamed Y. El-Naggar, 2017, Comput. Phys. Commun..

Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning pdf

Rajiv K. Kalia, Pankaj Rajak, Aiichiro Nakano, 2020, ArXiv.

Large multidimensional data visualization for materials science

Ashish Sharma, Rajiv K. Kalia, Priya Vashishta, 2003, Comput. Sci. Eng..

Quantum Molecular Dynamics in the Post-Petaflops Era

Paul Messina, Rajiv K. Kalia, Priya Vashishta, 2015, Computer.

De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers

Ashish Sharma, Rupak Biswas, Rajiv K. Kalia, 2008, Int. J. High Perform. Comput. Appl..

Divide-Conquer-Recombine: An Algorithmic Pathway toward Metascalability

Rajiv K. Kalia, Kohei Shimamura, Aiichiro Nakano, 2014 .

Symposium Proceedings Materials Theory, Simulations, and Parallel Algorithms Held in Boston, Massachusetts on 27 November - 1 December 1995. Volume 408,

Rajiv K. Kalia, Priya Vashishta, Efthimios Kaxiras, 1996 .

Preliminary Investigation of Accelerating Molecular Dynamics Simulation on Godson-T Many-Core Processor

Dongrui Fan, Liu Peng, Ninghui Sun, 2010, Euro-Par Workshops.

Metascalable Quantum Molecular Dynamics Simulations of Hydrogen-on-Demand

Paul Messina, Rajiv K. Kalia, Priya Vashishta, 2014, SC14: International Conference for High Performance Computing, Networking, Storage and Analysis.

A scalable molecular-dynamics algorithm suite for materials simulations: design-space diagram on 1024 Cray T3E processors

Timothy Campbell, Rajiv K. Kalia, Priya Vashishta, 2000, Future Gener. Comput. Syst..

VIRTUALIZATION-AWARE APPLICATION FRAMEWORK FOR HIERARCHICAL MULTISCALE SIMULATIONS ON A GRID

Ashish Sharma, Rajiv K. Kalia, Priya Vashishta, 2004 .

A scalable parallel algorithm for dynamic range-limited n-tuple computation in many-body molecular dynamics simulation

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2013, 2013 SC - International Conference for High Performance Computing, Networking, Storage and Analysis (SC).

Performance analysis and optimization of molecular dynamics simulation on Godson-T many-core processor

Dongrui Fan, Liu Peng, Rajiv K. Kalia, 2011, CF '11.

Game-Engine-Assisted Research platform for Scientific computing (GEARS) in Virtual Reality

Erick K. Moen, Rajiv K. Kalia, Priya Vashishta, 2019, SoftwareX.

In-Core Optimization of High-Order Stencil Computations

Weiqiang Wang, Liu Peng, Rajiv K. Kalia, 2009, PDPTA.

Performance Modeling, Analysis, and Optimization of Cell-List Based Molecular Dynamics

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2010, CSC.

Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2020, Comput. Phys. Commun..

RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution

Rajiv K. Kalia, Priya Vashishta, Ken-ichi Nomura, 2020, SoftwareX.

Scalable Data-Privatization Threading for Hybrid MPI/OpenMP Parallelization of Molecular Dynamics

Rajiv K. Kalia, Priya Vashishta, James N. Glosli, 2011 .

Numerical Methods for Large-Scale Electronic State Calculation on Supercomputer

Yusaku Yamamoto, Tomohiro Sogabe, Rajiv K. Kalia, 2019 .

Scalability of a low-cost multi-Teraflop Linux cluster for high-end classical atomistic and quantum mechanical simulations

Subhash Saini, Hideaki Kikuchi, Rajiv K. Kalia, 2003, Proceedings International Parallel and Distributed Processing Symposium.

Scalable and portable visualization of large atomistic datasets

Ashish Sharma, Rajiv K. Kalia, Priya Vashishta, 2004, Comput. Phys. Commun..

Info-Bio-Nano Interface: High-Performance Computing & Visualization

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2002, HiPC.

Acceleration of Dynamic n-Tuple Computations in Many-Body Molecular Dynamics

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2018, HPC Asia.

Ex-NNQMD: Extreme-Scale Neural Network Quantum Molecular Dynamics

Shogo Fukushima, Rajiv K. Kalia, Priya Vashishta, 2021, 2021 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW).

Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations

Ankit Mishra, Rajiv K. Kalia, Priya Vashishta, 2021, J. Chem. Inf. Model..

MISTIQS: An open-source software for performing quantum dynamics simulations on quantum computers

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2021, SoftwareX.

Oxidation of aluminum nanoclusters

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2005 .

Crystalline anisotropy of shock-induced phenomena: Omni-directional multiscale shock technique

Rajiv K. Kalia, Priya Vashishta, Kohei Shimamura, 2016 .

Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 1999 .

A crossover in anisotropic nanomechanochemistry of van der Waals crystals

Rajiv K. Kalia, Priya Vashishta, Kohei Shimamura, 2015 .

Nanoindentation-induced amorphization in silicon carbide

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2004 .

Nanoindentation hardness anisotropy of alumina crystal: A molecular dynamics study

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2008 .

Condensed Matter Theories

Rajiv K. Kalia, Priya Vashishta, Araceli N. Proto, 1988 .

Fast reaction mechanism of a core(Al)-shell (Al2O3) nanoparticle in oxygen

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2009 .

InAs/GaAs square nanomesas: Multimillion-atom molecular dynamics simulations on parallel computers

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2003 .

Environmental effects of H 2 O on fracture initiation in silicon : A hybrid electronic-density-functional Õ molecular-dynamics study

Rajiv K. Kalia, Aiichiro Nakano, Fuyuki Shimojo, 2004 .

Interaction and coalescence of nanovoids and dynamic fracture in silica glass: multimillion-to-billion atom molecular dynamics simulations

Wang Weiqiang, Rajiv K. Kalia, Priya Vashishta, 2009 .

Short- and intermediate-range structural correlations in amorphous silicon carbide: a molecular dynamics study

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2004 .

Condensed Matter Theories: Volume 2

Rajiv K. Kalia, Priya Vashishta, R. Kalia, 1988 .

Quantum molecular dynamics study of electron transport in an external field

Rajiv K. Kalia, Priya Vashishta, S. W. de Leeuw, 1989 .

Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials

Kevin L. McNesby, Rajiv K. Kalia, Priya Vashishta, 2007 .

Multimillion-atom molecular dynamics simulation of atomic level stresses in Si(111)/Si3N4(0001) nanopixels

Paul Messina, Rajiv K. Kalia, Priya Vashishta, 1998 .

Scalable and portable implementation of the fast multipole method on parallel computers

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2003 .

Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2000 .

Nanoindentation of silicon nitride: A multimillion-atom molecular dynamics study

Subhash Saini, Rajiv K. Kalia, Priya Vashishta, 2003 .

Morphology of pores and interfaces and mechanical behavior of nanocluster-assembled silicon nitride ceramic

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 1997 .

Role of Ultrafine Microstructures in Dynamic Fracture in Nanophase Silicon Nitride

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 1997 .

Electron bubbles in a dense helium gas

James S. Harris, Rajiv K. Kalia, 1990 .

Coupling of Length Scales: Hybrid Molecular Dynamics and Finite Element Approach for Multiscale Nanodevice Simulations

George Z. Voyiadjis, Rajiv K. Kalia, Priya Vashishta, 2000 .

Structural correlations and mechanical behavior in nanophase silica glasses

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 1999 .

Phonons in graphitic tubules: A tight‐binding molecular dynamics study

Jin Yu, Rajiv K. Kalia, Priya Vashishta, 1994 .

A Perspective on Modeling Materials in Extreme Environments: Oxidation of Ultrahigh-Temperature Ceramics

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2006 .

Enhanced reactivity of nanoenergetic materials: A first-principles molecular dynamics study based on divide-and-conquer density functional theory

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2009 .

Multi-Million Atoms Molecular Dynamics Study of Combustion Mechanism of Aluminum Nanoparticle

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2008 .

Reactive nanojets: Nanostructure-enhanced chemical reactions in a defected energetic crystal

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2007 .

Parallel Lattice Boltzmann Flow Simulation on a Low-cost PlayStation3 Cluster

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2008 .

ATOMISTIC ASPECTS OF CRACK PROPAGATION IN BRITTLE MATERIALS: Multimillion Atom Molecular Dynamics Simulations

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2002 .

Crack propagation and fracture in ceramic films—million atom molecular dynamics simulations on parallel computers

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 1996 .

Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2001 .

High Performance Computing and its Applications in the Physical Sciences: Proceedings of the Mardi Gras '93 Conference

Rajiv K. Kalia, Priya Vashishta, Joel E. Tohline, 1994 .

Response to “Comment on ‘Nanoindentation hardness anisotropy of alumina crystal: a molecular-dynamics study’” [Appl. Phys. Lett. 94, 146101 (2009)]

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2009 .

Dynamic Fracture Mechanisms in Nanostructured and Amorphous Silica Glasses Million-Atom Molecular Dynamics Simulations

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2001 .

ParaViz : A Spatially Decomposed Parallel Visualization Algorithm Using Hierarchical Visibility Ordering

Cheng Zhang, Rajiv K. Kalia, Priya Vashishta, 2007 .

Multimillion Atom Molecular Dynamics Simulations of Nanostructures on Parallel Computers

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2003 .

Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2007 .

Multiresolution atomistic simulations of dynamic fracture in nanostructured ceramics and glasses

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2003 .

Massively parallel algorithms for computational nanoelectronics based on quantum molecular dynamics

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 1994 .

Molecular dynamics nanoindentation simulation of an energetic material

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2008 .

Efficient Discovery of Optimal N-Layered TMDC Hetero-Structures

Kristin A. Persson, Muratahan Aykol, David J. Singh, 2018, MRS Advances.

Mechanochemistry of shock-induced nanobubble collapse near silica in water

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2012 .

Oxidation dynamics of nanophase aluminum clusters: A molecular dynamics study

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 1997 .

Large-scale atomistic modeling of nanoelectronic structures

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2000 .

Metascalable molecular dynamics simulation of nano-mechano-chemistry

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2008 .

Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2011 .

Neural Network Analysis of Dynamic Fracture in a Layered Material

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2019, MRS Advances.

Coupling Length Scales for Multiscale Atomistics-Continuum Simulations

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2001 .

Atomistic mechanisms for wurtzite-to-rocksalt structural transformation in cadmium selenide under pressure

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2004 .

SiSe2 glass: A molecular dynamics study

Rajiv K. Kalia, Priya Vashishta, Giomal A. Antonio, 1988 .

Multimillion atom simulation of materials on parallel computers - Nanopixel, interfacial fracture, nanoindentation, and oxidation

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2001 .

Hybrid quantum mechanical/molecular dynamics simulation on parallel computers: density functional theory on real-space multigrids

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2002 .

A Reactive Molecular Dynamics Study of Atomistic Mechanisms During Synthesis of MoS_2 Layers by Chemical Vapor Deposition

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2018 .

Computational Synthesis of MoS 2 Layers by Reactive Molecular Dynamics Simulations : Initial Sul fi dation of MoO 3 Surfaces

Rajiv K. Kalia, Priya Vashishta, Sungwook Hong, 2017 .

Environmental effects of H2O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2004 .

Direct atomistic simulation of quartz crystal oscillators: Bulk properties and nanoscale devices

Rajiv K. Kalia, Priya Vashishta, Jeremy Q. Broughton, 1997 .

Pressure Induced Structural Transformations in Nanocluster Assembled Gallium Arsenide

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 1998 .

DYNAMICS OF OXIDATION OF ALUMINUM NANOCLUSTERS USING VARIABLE CHARGE MOLECULAR-DYNAMICS SIMULATIONS ON PARALLEL COMPUTERS

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 1999 .

Computer-aided design of high-temperature materials

Rajiv K. Kalia, Priya Vashishta, R. Kalia, 1999 .

Crack Front Propagation and Fracture in a Graphite Sheet: A Molecular-Dynamics Study on Parallel Computers

Jin Yu, Rajiv K. Kalia, Priya Vashishta, 1997 .

Early stages of sintering of silicon nitride nanoclusters: a molecular-dynamics study on parallel machines

Rajiv K. Kalia, Priya Vashishta, Andrey Omeltchenko, 1996 .

Size effect on the oxidation of aluminum nanoparticle: Multimillion-atom reactive molecular dynamics simulations

Rajiv K. Kalia, Priya Vashishta, Ying Li, 2013 .

Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2018 .

Topology of amorphous gallium arsenide on intermediate length scales: A molecular dynamics study

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2000 .

Multistage reaction pathways in detonating high explosives

Ying Li, Rajiv K. Kalia, Priya Vashishta, 2014 .

Effects of chemical defects on anisotropic dielectric response of polyethylene

Shogo Fukushima, Rajiv K. Kalia, Priya Vashishta, 2019, AIP Advances.