Edoardo Aprà

发表

Quantum Chemistry on Petascale Machines: Done! What's Next?

Edoardo Aprà, 2014 .

One-Sided Communication on Clusters with Myrinet

Jarek Nieplocha, Vinod Tipparaju, Edoardo Aprà, 2004, Cluster Computing.

Shared memory mirroring for reducing communication overhead on commodity networks

Jarek Nieplocha, Bruce J. Palmer, Edoardo Aprà, 2003, 2003 Proceedings IEEE International Conference on Cluster Computing.

High performance computational chemistry: An overview of NWChem a distributed parallel application

David E. Bernholdt, Tjerk P. Straatsma, Robert J. Harrison, 2000 .

High Performance Computational Chemistry: NWChem and Fully Distributed Parallel Applications

David E. Bernholdt, Robert J. Harrison, Jarek Nieplocha, 1995, PARA.

NWChem: Quantum Chemistry Simulations at Scale

Michael Klemm, Jeff R. Hammond, Edoardo Aprà, 2015 .

Runtime Techniques to Enable a Highly-Scalable Global Address Space Model for Petascale Computing

Jeffrey S. Vetter, Weikuan Yu, Xinyu Que, 2012, International Journal of Parallel Programming.

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems.

Oreste Villa, Wenjing Ma, Edoardo Aprà, 2013, Journal of chemical theory and computation.

Development and Use of Quantum Chemistry Methods on Intel Many-Integrated Core Units

Edoardo Aprà, 2015 .

Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures.

Kalyana Chadalavada, Edoardo Aprà, Karol Kowalski, 2014, Journal of chemical theory and computation.

Enabling a highly-scalable global address space model for petascale computing

Jeffrey S. Vetter, Weikuan Yu, Vinod Tipparaju, 2010, CF '10.

Parallel computational chemistry made easier: The development of NWChem

David E. Bernholdt, Robert J. Harrison, Jeffrey A. Nichols, 1995 .

Transitioning NWChem to the Next Generation of Manycore Machines

Tjerk P. Straatsma, Michael Klemm, Eric J. Bylaska, 2017 .

One-sided communication on the myrinet-based SMP clusters using the GM message-passing library

Jarek Nieplocha, Edoardo Aprà, Jialin Ju, 2001, Proceedings 15th International Parallel and Distributed Processing Symposium. IPDPS 2001.

Scalable implementations of accurate excited-state coupled cluster theories: Application of high-level methods to porphyrin-based systems

Sriram Krishnamoorthy, Vinod Tipparaju, Edoardo Aprà, 2011, 2011 International Conference for High Performance Computing, Networking, Storage and Analysis (SC).

High performance computational chemistry: Towards fully distributed parallel algorithms

David E. Bernholdt, Edoardo Aprà, M. F. Guest, 1994 .

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Tjerk P. Straatsma, Eric J. Bylaska, Jarek Nieplocha, 2010, Comput. Phys. Commun..

Liquid water: obtaining the right answer for the right reasons

Robert J. Harrison, Alistair P. Rendell, Vinod Tipparaju, 2009, Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis.

Advances, Applications and Performance of the Global Arrays Shared Memory Programming Toolkit

Jarek Nieplocha, Bruce J. Palmer, Manojkumar Krishnan, 2006, Int. J. High Perform. Comput. Appl..

An evaluation of two implementation strategies for optimizing one-sided atomic reduction

Jarek Nieplocha, Vinod Tipparaju, Edoardo Aprà, 2005, 19th IEEE International Parallel and Distributed Processing Symposium.

Efficient Implementation of Many-Body Quantum Chemical Methods on the Intel® Xeon Phi Coprocessor

Michael Klemm, Edoardo Aprà, Karol Kowalski, 2014, SC14: International Conference for High Performance Computing, Networking, Storage and Analysis.

High-performance computing in chemistry: NW Chem

David E. Bernholdt, Robert J. Harrison, Jarek Nieplocha, 1996, Future Gener. Comput. Syst..

Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism.

Edoardo Aprà, Karol Kowalski, Jiří Pittner, 2012, Journal of chemical theory and computation.

Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms

Leonid Oliker, Brian Austin, Nicholas J. Wright, 2013, PMBS@SC.

Computational chemistry at the petascale: Are we there yet?

Robert J. Harrison, Vinod Tipparaju, Edoardo Aprà, 2009 .

Perturbative Coupled‐Cluster Methods on Graphics Processing Units: Single‐ and Multi‐Reference Formulations

Sriram Krishnamoorthy, Antonino Tumeo, Oreste Villa, 2016 .

NWChem: New Functionality

Tjerk P. Straatsma, Eric J. Bylaska, So Hirata, 2003, International Conference on Computational Science.

Benchmark theoretical study of the π-π binding energy in the benzene dimer.

Edoardo Aprà, Evangelos Miliordos, Sotiris S Xantheas, 2014, The journal of physical chemistry. A.

Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO

Roberto Dovesi, Neil L. Allan, Edoardo Aprà, 1993 .

Density-functional global optimization of gold nanoclusters

Edoardo Aprà, Riccardo Ferrando, Alessandro Fortunelli, 2006 .

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

Edoardo Aprà, Sotiris S. Xantheas, Xiao Cheng Zeng, 2010 .

Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism.

Edoardo Aprà, Karol Kowalski, Jiří Pittner, 2012, The Journal of chemical physics.

A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

So Hirata, Theresa L. Windus, David A. Dixon, 2003 .

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.

C David Sherrill, Álvaro Vázquez-Mayagoitia, Edoardo Aprà, 2010, Journal of chemical theory and computation.

High-level ab initio calculations for the four low-lying families of minima of (H2O)20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials.

Edoardo Aprà, Sotiris S Xantheas, S. Xantheas, 2004, The Journal of chemical physics.

ORNL Cray X1 evaluation status report

Leonid Oliker, Jack Dongarra, Robert J. Harrison, 2004 .

NWChem for Materials Science

Eric J. Bylaska, Theresa L. Windus, David Jarvis Dean, 2003 .

Theoretical studies of the global minima and polarizabilities of small lithium clusters

Eric J. Bylaska, Jeff R. Hammond, Hubertus J. J. van Dam, 2016 .

High-level ab initio calculations for the four low-lying families of minima of (H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks.

Edoardo Aprà, Wibe A de Jong, Sotiris S Xantheas, 2005, The Journal of chemical physics.