Mark S. Gordon

49 papers A* 1A 7C 2Misc 3Journal 26Unranked 10

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	A Verified Compiler for Quantum Simulation. CoRR Liyi Li, Fenfen An, Federico Zahariev, Zhi Xiang Chong, Amr Sabry, Mark S. Gordon
2025	J	`jnl`	Quantum Simulation Programming via Typing. CoRR Liyi Li, Federico Zahariev, Chandeepa Dissanayake, Jae Swanepoel, Amr Sabry, Mark S. Gordon
2024	—	`conf`	Performance Portability of Electron Repulsion Integrals and Their Related Methods across Peta to Exascale Architectures. SC Workshops Tosaporn Sattasathuchana, Peng Xu, Dossay Oryspayev, Colleen Bertoni, Luke B. Roskop, Mark S. Gordon
2024	J	`jnl`	Runtime performance of a GAMESS quantum chemistry application offloaded to GPUs. Concurr. Comput. Pract. Exp. Masha Sosonkina, Gabriel Mateescu, Peng Xu, Tosaporn Sattasathuchana, Buu Pham, Mark S. Gordon, Sarom S. Leang
2022	A	`conf`	Scaling Correlated Fragment Molecular Orbital Calculations on Summit. SC Giuseppe M. J. Barca, Calum Snowdon, Jorge L. Galvez Vallejo, Fazeleh S. Kazemian, Alistair P. Rendell, Mark S. Gordon
2021	A	`conf`	Enabling large-scale correlated electronic structure calculations: scaling the RI-MP2 method on summit. SC Giuseppe M. J. Barca, Jorge L. Galvez Vallejo, David L. Poole, Melisa Alkan, Ryan Stocks, Alistair P. Rendell, Mark S. Gordon
2020	J	`jnl`	Runtime power allocation approach for GAMESS hybrid CPU-GPU implementation. Concurr. Comput. Pract. Exp. Vaibhav Sundriyal, Masha Sosonkina, David Poole, Mark S. Gordon
2020	A	`conf`	Scaling the hartree-fock matrix build on summit. SC Giuseppe M. J. Barca, David L. Poole, Jorge L. Galvez Vallejo, Melisa Alkan, Colleen Bertoni, Alistair P. Rendell, Mark S. Gordon
2019	J	`jnl`	Application of a semi-empirical dispersion correction for modeling water clusters. J. Comput. Chem. Nuwan De Silva, Matthew A. Adreance, Mark S. Gordon
2019	J	`jnl`	Effect of frequency scaling granularity on energy-saving strategies. Int. J. High Perform. Comput. Appl. Vaibhav Sundriyal, Kristopher Keipert, Masha Sosonkina, Mark S. Gordon
2018	—	`conf`	Comparisons of core and uncore frequency scaling modes in quantum chemistry application GAMESS. SpringSim (HPC) Vaibhav Sundriyal, Masha Sosonkina, Bryce M. Westheimer, Mark S. Gordon
2017	J	`jnl`	An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor. CoRR Vladimir A. Mironov, Yuri Alexeev, Kristopher Keipert, Michael D'Mello, Alexander A. Moskovsky, Mark S. Gordon
2017	A	`conf`	An efficient MPI/openMP parallelization of the Hartree-Fock method for the second generation of Intel SC Vladimir A. Mironov, Yuri Alexeev, Kristopher Keipert, Michael D'Mello, Alexander A. Moskovsky, Mark S. Gordon
2017	J	`jnl`	ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data. J. Chem. Inf. Model. Federico Zahariev, Nuwan De Silva, Mark S. Gordon, Theresa L. Windus, Marilu Dick-Perez
2016	J	`jnl`	A new approach for second-order perturbation theory. J. Comput. Chem. David G. Tomlinson, Andrey Asadchev, Mark S. Gordon
2016	J	`jnl`	Nontotally symmetric trifurcation of an S J. Comput. Chem. Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu, Kristopher Keipert, Mark S. Gordon
2015	A	`conf`	Accelerating Mobile Applications through Flip-Flop Replication. MobiSys Mark S. Gordon, David Ke Hong, Peter M. Chen, Jason Flinn, Scott A. Mahlke, Zhuoqing Morley Mao
2015	—	`conf`	Performance and energy efficiency analysis of 64-bit ARM using GAMESS. Co-HPC@SC Ananta Tiwari, Kristopher Keipert, Adam Jundt, Joshua Peraza, Sarom S. Leang, Michael Laurenzano, Mark S. Gordon, Laura Carrington
2015	J	`jnl`	Tango: Accelerating Mobile Applications through Flip-Flop Replication. GetMobile Mob. Comput. Commun. Mark S. Gordon, David Ke Hong, Peter M. Chen, Jason Flinn, Scott A. Mahlke, Zhuoqing Morley Mao
2014	J	`jnl`	Shared-memory parallelization of a local correlation multi-reference CI program. Comput. Phys. Commun. Johannes M. Dieterich, David B. Krisiloff, Alexander Gaenko, Florian Libisch, Theresa L. Windus, Mark S. Gordon, Emily A. Carter
2012	Misc	`conf`	ADEL: an automatic detector of energy leaks for smartphone applications. CODES+ISSS Lide Zhang, Mark S. Gordon, Robert P. Dick, Zhuoqing Morley Mao, Peter A. Dinda, Lei Yang
2012	—	`conf`	Abstract: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS. SC Companion Maricris L. Mayes, Graham D. Fletcher, Mark S. Gordon
2012	A*	`conf`	COMET: Code Offload by Migrating Execution Transparently. OSDI Mark S. Gordon, Davoud Anoushe Jamshidi, Scott A. Mahlke, Zhuoqing Morley Mao, Xu Chen
2012	J	`jnl`	Mixed-precision evaluation of two-electron integrals by Rys quadrature. Comput. Phys. Commun. Andrey Asadchev, Mark S. Gordon
2012	—	`conf`	Poster: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Method in GAMESS. SC Companion Maricris L. Mayes, Graham D. Fletcher, Mark S. Gordon
2010	J	`jnl`	Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation. J. Comput. Chem. Hui Li, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, Mark S. Gordon
2010	—	`conf`	Enhancing adaptive middleware for quantum chemistry applications with a database framework. IPDPS Workshops Lakshminarasimhan Seshagiri, Meng-Shiou Wu, Masha Sosonkina, Zhao Zhang, Mark S. Gordon, Michael W. Schmidt
2009	—	`conf`	Adaptive Application Composition in Quantum Chemistry. QoSA 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
2009	—	`conf`	Development of high performance scientific components for interoperability of computing packages. SpringSim Teena P. Gulabani, Masha Sosonkina, Mark S. Gordon, Curtis L. Janssen, Joseph P. Kenny, Heather Netzloff, Theresa L. Windus
2008	J	`jnl`	A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership. Sci. Program. Joseph P. Kenny, Curtis L. Janssen, Mark S. Gordon, Masha Sosonkina, Theresa L. Windus
2008	—	`conf`	Constructing a performance database for large-scale quantum chemistry packages. SpringSim Meng-Shiou Wu, Hirotoshi Mori, Jonathan L. Bentz, Theresa L. Windus, Heather Netzloff, Masha Sosonkina, Mark S. Gordon
2007	J	`jnl`	A parallel distributed data CPHF algorithm for analytic Hessians. J. Comput. Chem. Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon
2007	J	`jnl`	Coupled cluster algorithms for networks of shared memory parallel processors. Comput. Phys. Commun. Jonathan L. Bentz, Ryan M. Olson, Mark S. Gordon, Michael W. Schmidt, Ricky A. Kendall
2007	J	`jnl`	Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer. J. Comput. Chem. Lyudmila V. Slipchenko, Mark S. Gordon
2007	A	`conf`	Integrating Performance Tools with Large-Scale Scientific Software. IPDPS Meng-Shiou Wu, Jonathan L. Bentz, Fang Peng, Masha Sosonkina, Mark S. Gordon, Ricky A. Kendall
2006	—	`conf`	Dynamic Algorithm Selection in Parallel GAMESS Calculations. ICPP Workshops Nurzhan Ustemirov, Masha Sosonkina, Mark S. Gordon, Michael W. Schmidt
2006	J	`jnl`	Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives. J. Comput. Chem. Timothy J. Dudley, Ryan M. Olson, Michael W. Schmidt, Mark S. Gordon
2006	J	`jnl`	The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO). J. Comput. Chem. Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen, Mark S. Gordon
2004	J	`jnl`	A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO). J. Comput. Chem. Dmitri G. Fedorov, Ryan M. Olson, Kazuo Kitaura, Mark S. Gordon, Shiro Koseki
2004	J	`jnl`	Fast fragments: The development of a parallel effective fragment potential method. J. Comput. Chem. Heather Netzloff, Mark S. Gordon
2003	J	`jnl`	Direct dynamics simulations. Comput. Sci. Eng. William L. Hase, Kihyung Song, Mark S. Gordon
2003	A	`conf`	Enabling the Efficient Use of SMP Clusters: The GAMESS/DDI Model. SC Ryan M. Olson, Michael W. Schmidt, Mark S. Gordon, Alistair P. Rendell
2003	Misc	`conf`	Recent Advances in QM and QM/MM Methods. International Conference on Computational Science Mark S. Gordon, Michael W. Schmidt
2002	C	`conf`	A Distributed Data Implementation of Parallel Full CI Program. CLUSTER Zhengting Gan, Yuri Alexeev, Ricky A. Kendall, Mark S. Gordon
2002	C	`conf`	Performance and Implementation of Distributed Data CPHF and SCF Algorithms. CLUSTER Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon, Ricky A. Kendall
2001	Misc	`conf`	New Materials Design. International Conference on Computational Science (1) Jerry A. Boatz, Mark S. Gordon, Gregory A. Voth, Sharon Hammes-Schiffer, Ruth Pachter
2001	J	`jnl`	New parallel optimal-parameter fast multipole method (OPFMM). J. Comput. Chem. Cheol Ho Choi, Klaus Ruedenberg, Mark S. Gordon
1996	J	`jnl`	Ab initio study of cyclic siloxanes (H2SiO)n: n = 3, 4, 5. J. Comput. Chem. Takako Kudo, Fujiko Hashimoto, Mark S. Gordon
1993	J	`jnl`	General atomic and molecular electronic structure system. J. Comput. Chem. 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.