Mark S. Gordon

According to our database, Mark S. Gordon authored at least 46 papers between 1993 and 2022.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2022

Scaling Correlated Fragment Molecular Orbital Calculations on Summit.

Giuseppe M. J. Barca, Calum Snowdon, Jorge L. Galvez Vallejo, Fazeleh Kazemian, Alistair P. Rendell, Mark S. Gordon

Proceedings of the SC22: International Conference for High Performance Computing, 2022

2021

Enabling large-scale correlated electronic structure calculations: scaling the RI-MP2 method on summit.

Giuseppe M. J. Barca, Jorge L. Galvez Vallejo, David L. Poole, Melisa Alkan, Ryan Stocks, Alistair P. Rendell, Mark S. Gordon

Proceedings of the International Conference for High Performance Computing, 2021

2020

Runtime power allocation approach for GAMESS hybrid CPU-GPU implementation.

Vaibhav Sundriyal, Masha Sosonkina, David Poole, Mark S. Gordon

Concurr. Comput. Pract. Exp., 2020

Scaling the hartree-fock matrix build on summit.

Giuseppe M. J. Barca, David L. Poole, Jorge L. Galvez Vallejo, Melisa Alkan, Colleen Bertoni, Alistair P. Rendell, Mark S. Gordon

Proceedings of the International Conference for High Performance Computing, 2020

2019

Application of a semi-empirical dispersion correction for modeling water clusters.

Nuwan De Silva, Matthew A. Adreance, Mark S. Gordon

J. Comput. Chem., 2019

Effect of frequency scaling granularity on energy-saving strategies.

Vaibhav Sundriyal, Kristopher Keipert, Masha Sosonkina, Mark S. Gordon

Int. J. High Perform. Comput. Appl., 2019

2018

Comparisons of core and uncore frequency scaling modes in quantum chemistry application GAMESS.

Vaibhav Sundriyal, Masha Sosonkina, Bryce M. Westheimer, Mark S. Gordon

Proceedings of the High Performance Computing Symposium, 2018

2017

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data.

Federico Zahariev, Nuwan De Silva, Mark S. Gordon, Theresa L. Windus, Marilu Dick-Perez

J. Chem. Inf. Model., 2017

An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor.

Vladimir A. Mironov, Yuri Alexeev, Kristopher Keipert, Michael D'Mello, Alexander A. Moskovsky, Mark S. Gordon

CoRR, 2017

An efficient MPI/openMP parallelization of the Hartree-Fock method for the second generation of Intel^® Xeon Phi^™ processor.

Vladimir A. Mironov, Yuri Alexeev, Kristopher Keipert, Michael D'Mello, Alexander A. Moskovsky, Mark S. Gordon

Proceedings of the International Conference for High Performance Computing, 2017

2016

A new approach for second-order perturbation theory.

David G. Tomlinson, Andrey Asadchev, Mark S. Gordon

J. Comput. Chem., 2016

Nontotally symmetric trifurcation of an S_N2 reaction pathway.

Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu, Kristopher Keipert, Mark S. Gordon

J. Comput. Chem., 2016

2015

Tango: Accelerating Mobile Applications through Flip-Flop Replication.

Mark S. Gordon, David Ke Hong, Peter M. Chen, Jason Flinn, Scott A. Mahlke, Zhuoqing Morley Mao

GetMobile Mob. Comput. Commun., 2015

<i>Ab initio</i> calculation of anion proton affinity and ionization potential for energetic ionic liquids.

Caleb Carlin, Mark S. Gordon

J. Comput. Chem., 2015

Performance and energy efficiency analysis of 64-bit ARM using GAMESS.

Ananta Tiwari, Kristopher Keipert, Adam Jundt, Joshua Peraza, Sarom S. Leang, Michael Laurenzano, Mark S. Gordon, Laura Carrington

Proceedings of the 2nd International Workshop on Hardware-Software Co-Design for High Performance Computing, 2015

Accelerating Mobile Applications through Flip-Flop Replication.

Mark S. Gordon, David Ke Hong, Peter M. Chen, Jason Flinn, Scott A. Mahlke, Zhuoqing Morley Mao

Proceedings of the 13th Annual International Conference on Mobile Systems, 2015

2014

Shared-memory parallelization of a local correlation multi-reference CI program.

Johannes M. Dieterich, David B. Krisiloff, Alexander Gaenko, Florian Libisch, Theresa L. Windus, Mark S. Gordon, Emily A. Carter

Comput. Phys. Commun., 2014

2012

Mixed-precision evaluation of two-electron integrals by Rys quadrature.

Andrey Asadchev, Mark S. Gordon

Comput. Phys. Commun., 2012

Poster: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Method in GAMESS.

Maricris L. Mayes, Graham D. Fletcher, Mark S. Gordon

Proceedings of the 2012 SC Companion: High Performance Computing, 2012

Abstract: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS.

Maricris L. Mayes, Graham D. Fletcher, Mark S. Gordon

Proceedings of the 2012 SC Companion: High Performance Computing, 2012

COMET: Code Offload by Migrating Execution Transparently.

Mark S. Gordon, Davoud Anoushe Jamshidi, Scott A. Mahlke, Zhuoqing Morley Mao, Xu Chen

Proceedings of the 10th USENIX Symposium on Operating Systems Design and Implementation, 2012

ADEL: an automatic detector of energy leaks for smartphone applications.

Lide Zhang, Mark S. Gordon, Robert P. Dick, Zhuoqing Morley Mao, Peter A. Dinda, Lei Yang

Proceedings of the 10th International Conference on Hardware/Software Codesign and System Synthesis, 2012

2010

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation.

Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, Mark S. Gordon

J. Comput. Chem., 2010

Enhancing adaptive middleware for quantum chemistry applications with a database framework.

Lakshminarasimhan Seshagiri, Meng-Shiou Wu, Masha Sosonkina, Zhao Zhang, Mark S. Gordon, Michael W. Schmidt

Proceedings of the 24th IEEE International Symposium on Parallel and Distributed Processing, 2010

2009

Development of high performance scientific components for interoperability of computing packages.

Teena P. Gulabani, Masha Sosonkina, Mark S. Gordon, Curtis L. Janssen, Joseph P. Kenny, Heather Netzloff, Theresa L. Windus

Proceedings of the 2009 Spring Simulation Multiconference, SpringSim 2009, 2009

Adaptive Application Composition in Quantum Chemistry.

Li Li, Joseph P. Kenny, Meng-Shiou Wu, Kevin A. Huck, Alexander Gaenko, Mark S. Gordon, Curtis L. Janssen, Lois C. McInnes, Hirotoshi Mori, Heather Netzloff, Boyana Norris, Theresa L. Windus

Proceedings of the Architectures for Adaptive Software Systems, 2009

2008

A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership.

Joseph P. Kenny, Curtis L. Janssen, Mark S. Gordon, Masha Sosonkina, Theresa L. Windus

Sci. Program., 2008

Constructing a performance database for large-scale quantum chemistry packages.

Meng-Shiou Wu, Hirotoshi Mori, Jonathan L. Bentz, Theresa L. Windus, Heather Netzloff, Masha Sosonkina, Mark S. Gordon

Proceedings of the 2008 Spring Simulation Multiconference, 2008

2007

Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer.

Lyudmila V. Slipchenko, Mark S. Gordon

J. Comput. Chem., 2007

A parallel distributed data CPHF algorithm for analytic Hessians.

Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon

J. Comput. Chem., 2007

Coupled cluster algorithms for networks of shared memory parallel processors.

Jonathan L. Bentz, Ryan M. Olson, Mark S. Gordon, Michael W. Schmidt, Ricky A. Kendall

Comput. Phys. Commun., 2007

Integrating Performance Tools with Large-Scale Scientific Software.

Meng-Shiou Wu, Jonathan L. Bentz, Fang Peng, Masha Sosonkina, Mark S. Gordon, Ricky A. Kendall

Proceedings of the 21th International Parallel and Distributed Processing Symposium (IPDPS 2007), 2007

2006

The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO).

Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen, Mark S. Gordon

J. Comput. Chem., 2006

Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives.

Timothy J. Dudley, Ryan M. Olson, Michael W. Schmidt, Mark S. Gordon

J. Comput. Chem., 2006

Dynamic Algorithm Selection in Parallel GAMESS Calculations.

Nurzhan Ustemirov, Masha Sosonkina, Mark S. Gordon, Michael W. Schmidt

Proceedings of the 2006 International Conference on Parallel Processing Workshops (ICPP Workshops 2006), 2006

2004

Fast fragments: The development of a parallel effective fragment potential method.

Heather Netzloff, Mark S. Gordon

J. Comput. Chem., 2004

A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO).

Dmitri G. Fedorov, Ryan M. Olson, Kazuo Kitaura, Mark S. Gordon, Shiro Koseki

J. Comput. Chem., 2004

2003

Direct dynamics simulations.

William L. Hase, Kihyung Song, Mark S. Gordon

Comput. Sci. Eng., 2003

Enabling the Efficient Use of SMP Clusters: The GAMESS/DDI Model.

Ryan M. Olson, Michael W. Schmidt, Mark S. Gordon, Alistair P. Rendell

Proceedings of the ACM/IEEE SC2003 Conference on High Performance Networking and Computing, 2003

Recent Advances in QM and QM/MM Methods.

Mark S. Gordon, Michael W. Schmidt

Proceedings of the Computational Science - ICCS 2003, 2003

2002

A Distributed Data Implementation of Parallel Full CI Program.

Zhengting Gan, Yuri Alexeev, Ricky A. Kendall, Mark S. Gordon

Proceedings of the 2002 IEEE International Conference on Cluster Computing (CLUSTER 2002), 2002

Performance and Implementation of Distributed Data CPHF and SCF Algorithms.

Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon, Ricky A. Kendall

Proceedings of the 2002 IEEE International Conference on Cluster Computing (CLUSTER 2002), 2002

2001

New parallel optimal-parameter fast multipole method (OPFMM).

Cheol Ho Choi, Klaus Ruedenberg, Mark S. Gordon

J. Comput. Chem., 2001

New Materials Design.

Jerry A. Boatz, Mark S. Gordon, Gregory A. Voth, Sharon Hammes-Schiffer, Ruth Pachter

Proceedings of the Computational Science - ICCS 2001, 2001

1996

Ab initio study of cyclic siloxanes (H2SiO)n: n = 3, 4, 5.

Takako Kudo, Fujiko Hashimoto, Mark S. Gordon

J. Comput. Chem., 1996

1993

General atomic and molecular electronic structure system.

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz, Steven T. Elbert, Mark S. Gordon, Jan H. Jensen, Shiro Koseki, Nikita Matsunaga, Kiet A. Nguyen, Shujun Su, Theresa L. Windus, Michel Dupuis, John A. Montgomery Jr.

J. Comput. Chem., 1993