Mark S. Gordon

Publication Activity (10 Years)

Years Active: 1993-2022
Publications (10 Years): 12

Top Topics

Strongly Correlated

Mobile Applications

Power Allocation

Top Venues

J. Comput. Chem.

Publications

Giuseppe M. J. Barca, Calum Snowdon, Jorge L. Galvez Vallejo, Fazeleh Kazemian, Alistair P. Rendell, Mark S. Gordon
Scaling Correlated Fragment Molecular Orbital Calculations on Summit. SC (2022)
Giuseppe M. J. Barca, Jorge L. Galvez Vallejo, David L. Poole, Melisa Alkan, Ryan Stocks, Alistair P. Rendell, Mark S. Gordon
Enabling large-scale correlated electronic structure calculations: scaling the RI-MP2 method on summit. SC (2021)
Giuseppe M. J. Barca, David L. Poole, Jorge L. Galvez Vallejo, Melisa Alkan, Colleen Bertoni, Alistair P. Rendell, Mark S. Gordon
Scaling the hartree-fock matrix build on summit. SC (2020)
Vaibhav Sundriyal, Masha Sosonkina, David Poole, Mark S. Gordon
Runtime power allocation approach for GAMESS hybrid CPU-GPU implementation. Concurr. Comput. Pract. Exp. 32 (24) (2020)
Vaibhav Sundriyal, Kristopher Keipert, Masha Sosonkina, Mark S. Gordon
Effect of frequency scaling granularity on energy-saving strategies. Int. J. High Perform. Comput. Appl. 33 (4) (2019)
Nuwan De Silva, Matthew A. Adreance, Mark S. Gordon
Application of a semi-empirical dispersion correction for modeling water clusters. J. Comput. Chem. 40 (2) (2019)
Vaibhav Sundriyal, Masha Sosonkina, Bryce M. Westheimer, Mark S. Gordon
Comparisons of core and uncore frequency scaling modes in quantum chemistry application GAMESS. SpringSim (HPC) (2018)
Vladimir Mironov, Yuri Alexeev, Kristopher Keipert, Michael D'Mello, Alexander A. Moskovsky, Mark S. Gordon
An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor. CoRR (2017)
Federico Zahariev, Nuwan De Silva, Mark S. Gordon, Theresa L. Windus, Marilu Dick-Perez
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data. J. Chem. Inf. Model. 57 (3) (2017)
Vladimir Mironov, Yuri Alexeev, Kristopher Keipert, Michael D'Mello, Alexander A. Moskovsky, Mark S. Gordon
processor. SC (2017)
David G. Tomlinson, Andrey Asadchev, Mark S. Gordon
A new approach for second-order perturbation theory. J. Comput. Chem. 37 (14) (2016)
Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu, Kristopher Keipert, Mark S. Gordon
2 reaction pathway. J. Comput. Chem. 37 (5) (2016)
Caleb Carlin, Mark S. Gordon
calculation of anion proton affinity and ionization potential for energetic ionic liquids. J. Comput. Chem. 36 (9) (2015)
Ananta Tiwari, Kristopher Keipert, Adam Jundt, Joshua Peraza, Sarom S. Leang, Michael Laurenzano, Mark S. Gordon, Laura Carrington
Performance and energy efficiency analysis of 64-bit ARM using GAMESS. Co-HPC@SC (2015)
Mark S. Gordon, David Ke Hong, Peter M. Chen, Jason Flinn, Scott A. Mahlke, Zhuoqing Morley Mao
Tango: Accelerating Mobile Applications through Flip-Flop Replication. GetMobile Mob. Comput. Commun. 19 (3) (2015)
Mark S. Gordon, David Ke Hong, Peter M. Chen, Jason Flinn, Scott A. Mahlke, Zhuoqing Morley Mao
Accelerating Mobile Applications through Flip-Flop Replication. MobiSys (2015)
Johannes M. Dieterich, David B. Krisiloff, Alexander Gaenko, Florian Libisch, Theresa L. Windus, Mark S. Gordon, Emily A. Carter
Shared-memory parallelization of a local correlation multi-reference CI program. Comput. Phys. Commun. 185 (12) (2014)
Maricris L. Mayes, Graham D. Fletcher, Mark S. Gordon
Abstract: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS. SC Companion (2012)
Mark S. Gordon, Davoud Anoushe Jamshidi, Scott A. Mahlke, Zhuoqing Morley Mao, Xu Chen
COMET: Code Offload by Migrating Execution Transparently. OSDI (2012)
Andrey Asadchev, Mark S. Gordon
Mixed-precision evaluation of two-electron integrals by Rys quadrature. Comput. Phys. Commun. 183 (8) (2012)
Lide Zhang, Mark S. Gordon, Robert P. Dick, Zhuoqing Morley Mao, Peter A. Dinda, Lei Yang
ADEL: an automatic detector of energy leaks for smartphone applications. CODES+ISSS (2012)
Maricris L. Mayes, Graham D. Fletcher, Mark S. Gordon
Poster: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Method in GAMESS. SC Companion (2012)
Lakshminarasimhan Seshagiri, Meng-Shiou Wu, Masha Sosonkina, Zhao Zhang, Mark S. Gordon, Michael W. Schmidt
Enhancing adaptive middleware for quantum chemistry applications with a database framework. IPDPS Workshops (2010)
Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, Mark S. Gordon
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. J. Comput. Chem. 31 (4) (2010)
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
Adaptive Application Composition in Quantum Chemistry. QoSA (2009)
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)
Meng-Shiou Wu, Hirotoshi Mori, Jonathan L. Bentz, Theresa L. Windus, Heather Netzloff, Masha Sosonkina, Mark S. Gordon
Constructing a performance database for large-scale quantum chemistry packages. SpringSim (2008)
Joseph P. Kenny, Curtis L. Janssen, Mark S. Gordon, Masha Sosonkina, Theresa L. Windus
A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership. Sci. Program. 16 (4) (2008)
Meng-Shiou Wu, Jonathan L. Bentz, Fang Peng, Masha Sosonkina, Mark S. Gordon, Ricky A. Kendall
Integrating Performance Tools with Large-Scale Scientific Software. IPDPS (2007)
Lyudmila V. Slipchenko, Mark S. Gordon
Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer. J. Comput. Chem. 28 (1) (2007)
Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon
A parallel distributed data CPHF algorithm for analytic Hessians. J. Comput. Chem. 28 (10) (2007)
Jonathan L. Bentz, Ryan M. Olson, Mark S. Gordon, Michael W. Schmidt, Ricky A. Kendall
Coupled cluster algorithms for networks of shared memory parallel processors. Comput. Phys. Commun. 176 (9-10) (2007)
Timothy J. Dudley, Ryan M. Olson, Michael W. Schmidt, Mark S. Gordon
Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives. J. Comput. Chem. 27 (3) (2006)
Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen, Mark S. Gordon
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO). J. Comput. Chem. 27 (8) (2006)
Nurzhan Ustemirov, Masha Sosonkina, Mark S. Gordon, Michael W. Schmidt
Dynamic Algorithm Selection in Parallel GAMESS Calculations. ICPP Workshops (2006)
Dmitri G. Fedorov, Ryan M. Olson, Kazuo Kitaura, Mark S. Gordon, Shiro Koseki
A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO). J. Comput. Chem. 25 (6) (2004)
Heather Netzloff, Mark S. Gordon
Fast fragments: The development of a parallel effective fragment potential method. J. Comput. Chem. 25 (15) (2004)
Ryan M. Olson, Michael W. Schmidt, Mark S. Gordon, Alistair P. Rendell
Enabling the Efficient Use of SMP Clusters: The GAMESS/DDI Model. SC (2003)
William L. Hase, Kihyung Song, Mark S. Gordon
Direct dynamics simulations. Comput. Sci. Eng. 5 (4) (2003)
Mark S. Gordon, Michael W. Schmidt
Recent Advances in QM and QM/MM Methods. International Conference on Computational Science (2003)
Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon, Ricky A. Kendall
Performance and Implementation of Distributed Data CPHF and SCF Algorithms. CLUSTER (2002)
Zhengting Gan, Yuri Alexeev, Ricky A. Kendall, Mark S. Gordon
A Distributed Data Implementation of Parallel Full CI Program. CLUSTER (2002)
Cheol Ho Choi, Klaus Ruedenberg, Mark S. Gordon
New parallel optimal-parameter fast multipole method (OPFMM). J. Comput. Chem. 22 (13) (2001)
Jerry A. Boatz, Mark S. Gordon, Gregory A. Voth, Sharon Hammes-Schiffer, Ruth Pachter
New Materials Design. International Conference on Computational Science (1) (2001)
Takako Kudo, Fujiko Hashimoto, Mark S. Gordon
Ab initio study of cyclic siloxanes (H2SiO)n: n = 3, 4, 5. J. Comput. Chem. 17 (9) (1996)
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.
General atomic and molecular electronic structure system. J. Comput. Chem. 14 (11) (1993)