Search results for "nwchem"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
129	Theresa L. Windus, Eric J. Bylaska, Michel Dupuis, So Hirata, Lisa Pollack, Dayle M. Smith, Tjerk P. Straatsma, Edoardo Aprà	NWChem: New Functionality.	International Conference on Computational Science	2003	DBLP DOI BibTeX RDF
55	Vinod Tipparaju, Edoardo Aprà, Weikuan Yu, Jeffrey S. Vetter	Enabling a highly-scalable global address space model for petascale computing.	Conf. Computing Frontiers	2010	DBLP DOI BibTeX RDF	armci, nwchem, xt5, ga, gas, flow control, pgas, global address space, global arrays
55	Teena P. Gulabani, Masha Sosonkina, Mark S. Gordon, Curtis L. Janssen, Joseph P. Kenny, Heather Netzloff, Theresa L. Windus	Development of high performance scientific components for interoperability of computing packages.	SpringSim	2009	DBLP DOI BibTeX RDF	NWChem, QM/MM modeling, TAU, interoperability, common component architecture
49	Oreste Villa, Sriram Krishnamoorthy, Jarek Nieplocha, David M. Brown Jr.	Scalable transparent checkpoint-restart of global address space applications on virtual machines over infiniband.	Conf. Computing Frontiers	2009	DBLP DOI BibTeX RDF	checkpoint-restart, virtual machines, infiniband, global address space
49	Manojkumar Krishnan, Yuri Alexeev, Theresa L. Windus, Jarek Nieplocha	Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays.	SC	2005	DBLP DOI BibTeX RDF
31	Rion Dooley, Kent F. Milfeld, Chona Guiang, Sudhakar Pamidighantam, Gabrielle Allen	From Proposal to Production: Lessons Learned Developing the Computational Chemistry Grid Cyberinfrastructure.	J. Grid Comput.	2006	DBLP DOI BibTeX RDF	GridChem, CCG, MolPro, NWchem, GAMESS, Grid, Cyberinfrastructure, Chemistry, Gaussian
30	Guang Hao Low, Nicholas P. Bauman, Christopher E. Granade, Bo Peng, Nathan Wiebe, Eric J. Bylaska, Dave Wecker, Sriram Krishnamoorthy, Martin Roetteler, Karol Kowalski, Matthias Troyer, Nathan A. Baker	Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers.	CoRR	2019	DBLP BibTeX RDF
30	Heike Jagode, Anthony Danalis, Jack J. Dongarra	Accelerating NWChem Coupled Cluster through dataflow-based execution.	Int. J. High Perform. Comput. Appl.	2018	DBLP DOI BibTeX RDF
30	Teerapong Pirojsirikul, Andreas W. Götz, John H. Weare, Ross C. Walker, Karol Kowalski, Marat Valiev	Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.	J. Comput. Chem.	2017	DBLP DOI BibTeX RDF
30	Marcus D. Hanwell, Wibe A. de Jong, Christopher J. Harris 0004	Open Chemistry: RESTful Web APIs, JSON, NWChem and the Modern Web Application.	CoRR	2017	DBLP BibTeX RDF
30	Marcus D. Hanwell, Wibe A. de Jong, Christopher J. Harris 0004	Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application.	J. Cheminformatics	2017	DBLP DOI BibTeX RDF
30	Eric J. Bylaska, Mathias Jacquelin, Wibe A. de Jong, Jeff R. Hammond, Michael Klemm	Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor.	ISC Workshops	2017	DBLP DOI BibTeX RDF
30	Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus	Evaluating effects of application based and automatic energy saving strategies on NWChem.	SpringSim (HPC)	2017	DBLP BibTeX RDF
30	Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus	Power profiling and evaluating the effect of frequency scaling on NWChem.	SpringSim (HPS)	2016	DBLP BibTeX RDF
30	Min Si, Antonio J. Peña, Jeff R. Hammond, Pavan Balaji, Yutaka Ishikawa	Scaling NWChem with Efficient and Portable Asynchronous Communication in MPI RMA.	CCGRID	2015	DBLP DOI BibTeX RDF
30	Heike Jagode, Anthony Danalis, George Bosilca, Jack J. Dongarra	Accelerating NWChem Coupled Cluster Through Dataflow-Based Execution.	PPAM (1)	2015	DBLP DOI BibTeX RDF
30	Hongzhang Shan, Samuel Williams 0001, Wibe de Jong, Leonid Oliker	Thread-level parallelization and optimization of NWChem for the Intel MIC architecture.	PMAM@PPoPP	2015	DBLP DOI BibTeX RDF
30	Upakarasamy Lourderaj, Rui Sun, Swapnil C. Kohale, George L. Barnes, Wibe A. de Jong, Theresa L. Windus, William L. Hase	The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory.	Comput. Phys. Commun.	2014	DBLP DOI BibTeX RDF
30	Wibe A. de Jong, Andrew M. Walker, Marcus D. Hanwell	From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
30	Hongzhang Shan, Brian Austin, Wibe de Jong, Leonid Oliker, Nicholas J. Wright, Edoardo Aprà	Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms.	PMBS@SC	2013	DBLP DOI BibTeX RDF
30	Priyanka Ghosh, Jeff R. Hammond, Sayan Ghosh, Barbara M. Chapman	Performance Analysis of the NWChem TCE for Different Communication Patterns.	PMBS@SC	2013	DBLP DOI BibTeX RDF
30	Jeff R. Hammond, Sriram Krishnamoorthy, Sameer Shende, Nichols A. Romero, Allen D. Malony	Performance characterization of global address space applications: a case study with NWChem.	Concurr. Comput. Pract. Exp.	2012	DBLP DOI BibTeX RDF
30	Niranjan Govind, Eric J. Bylaska, Wibe A. de Jong, Karol Kowalski, Tjerk P. Straatsma, Marat Valiev, Hubertus Johannes Jacobus Van Dam	NWChem.	Encyclopedia of Parallel Computing	2011	DBLP DOI BibTeX RDF
30	James Dinan, Pavan Balaji, Jeff R. Hammond, Sriram Krishnamoorthy, Vinod Tipparaju	Poster: High-level, one-sided programming models on MPI: a case study with global arrays and NWChem.	SC Companion	2011	DBLP DOI BibTeX RDF
30	Marat Valiev, Eric J. Bylaska, Niranjan Govind, Karol Kowalski, Tjerk P. Straatsma, Hubertus Johannes Jacobus Van Dam, D. Wang, Jarek Nieplocha, Edoardo Aprà, Theresa L. Windus, Wibe A. de Jong	NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations.	Comput. Phys. Commun.	2010	DBLP DOI BibTeX RDF
30	Tjerk P. Straatsma, James Andrew McCammon	Load balancing of molecular dynamics simulation with NWChem.	IBM Syst. J.	2001	DBLP DOI BibTeX RDF
30	Martyn F. Guest, Edoardo Aprà, David E. Bernholdt, Herbert A. Früchtl, Robert J. Harrison, Ricky A. Kendall, R. A. Kutteh, X. Long, John B. Nicholas, Jeffrey A. Nichols, H. L. Taylor, Adrian T. Wong, George I. Fann, Richard J. Littlefield, Jarek Nieplocha	High Performance Computational Chemistry: NWChem and Fully Distributed Parallel Applications.	PARA	1995	DBLP DOI BibTeX RDF
25	Daniel Cociorva, Gerald Baumgartner, Chi-Chung Lam, P. Sadayappan, J. Ramanujam, Marcel Nooijen, David E. Bernholdt, Robert J. Harrison	Space-Time Trade-Off Optimization for a Class of Electronic Structure Calculations.	PLDI	2002	DBLP DOI BibTeX RDF	tile size selection, loop transformation, loop fusion