Teraflop Computing for Nanoscience. - Yang Wang 008; G. Malcolm Stocks; Aurelian Rusanu; Donald M. C. Nicholson; Markus Eisenbach 002; J. S. Faulkner (CDES, 2006)

New algorithm to enable 400+ TFlop/s sustained performance in simulations of disorder effects in high-Tc superconductors. - Gonzalo Alvarez; Michael S. Summers; Don E. Maxwell; Markus Eisenbach 002; Jeremy S. Meredith; Jeffrey M. Larkin; John M. Levesque; Thomas A. Maier; Paul R. C. Kent; Eduardo F. D'Azevedo; Thomas C. Schulthess (SC, 2008)

A scalable method for ab initio computation of free energies in nanoscale systems. - Markus Eisenbach 002; C.-G. Zhou; Donald M. C. Nicholson; G. Brown; Jeffrey M. Larkin; Thomas C. Schulthess (SC, 2009)

Toward Abstracting the Communication Intent in Applications to Improve Portability and Productivity. - Tiffany M. Mintz; Oscar R. Hernandez; Christos Kartsaklis; David E. Bernholdt; Markus Eisenbach 002; Swaroop Pophale (IPDPS Workshops, 2013)

CUDA Grid-Level Task Progression Algorithms. - Christos Kartsaklis; Wayne Joubert; Oscar R. Hernandez; Markus Eisenbach 002; Wael R. Elwasif; David E. Bernholdt (HPCC/CSS/ICESS, 2015)

Accelerated application development: The ORNL Titan experience. - Wayne Joubert; Rick Archibald; Mark A. Berrill; W. Michael Brown; Markus Eisenbach 002; Ray W. Grout; Jeff Larkin; John M. Levesque; Bronson Messer; Matthew R. Norman; Bobby Philip; Ramanan Sankaran; et al. (Comput. Electr. Eng., 2015)

A Histogram-Free Multicanonical Monte Carlo Algorithm for the Basis Expansion of Density of States. - Ying Wai Li; Markus Eisenbach 002 (PASC, 2017)

GPU acceleration of the Locally Selfconsistent Multiple Scattering code for first principles calculation of the ground state and statistical physics of materials. - Markus Eisenbach 002; Jeff Larkin; Justin Lutjens; Steven C. Rennich; James H. Rogers (Comput. Phys. Commun., 2017)

Acceleration of the Particle Swarm Optimization for Peierls-Nabarro modeling of dislocations in conventional and high-entropy alloys. - Zongrui Pei; Markus Eisenbach 002 (Comput. Phys. Commun., 2017)

Large-Scale Calculations for Material Sciences Using Accelerators to Improve Time- and Energy-to-Solution. - Markus Eisenbach 002 (Comput. Sci. Eng., 2017)

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme. - Xianglin Liu; Yang Wang 008; Markus Eisenbach 002; G. Malcolm Stocks (Comput. Phys. Commun., 2018)

A greedy constructive algorithm for the optimization of neural network architectures. - Massimiliano Lupo Pasini; Junqi Yin; Ying Wai Li; Markus Eisenbach 002 (CoRR, 2019)

Histogram-free multicanonical Monte Carlo sampling to calculate the density of states. - Alfred C. K. Farris; Ying Wai Li; Markus Eisenbach 002 (Comput. Phys. Commun., 2019)

Error controlling of the combined Cluster-Expansion and Wang-Landau Monte-Carlo method and its application to FeCo. - Zongrui Pei; Markus Eisenbach 002; Sai Mu; G. Malcolm Stocks (Comput. Phys. Commun., 2019)

Integrating Deep Learning in Domain Sciences at Exascale. - Rick Archibald; Edmond Chow; Eduardo F. D'Azevedo; Jack J. Dongarra; Markus Eisenbach 002; Rocco Febbo; Florent Lopez; Daniel Nichols; Stanimire Tomov; Kwai Wong; Junqi Yin (SMC, 2020)

Fast and Accurate Predictions of Total Energy for Solid Solution Alloys with Graph Convolutional Neural Networks. - Massimiliano Lupo Pasini; Marko Burcul; Samuel Temple Reeve; Markus Eisenbach 002; Simona Perotto (SMC, 2021)

A scalable algorithm for the optimization of neural network architectures. - Massimiliano Lupo Pasini; Junqi Yin; Ying Wai Li; Markus Eisenbach 002 (Parallel Comput., 2021)

Learning to Scale the Summit: AI for Science on a Leadership Supercomputer. - Wayne Joubert; Bronson Messer; Philip C. Roth; Antigoni Georgiadou; Justin Lietz; Markus Eisenbach 002; Junqi Yin (IPDPS Workshops, 2022)

Machine Learning for First Principles Calculations of Material Properties for Ferromagnetic Materials. - Markus Eisenbach 002; Mariia Karabin; Massimiliano Lupo Pasini; Junqi Yin (SMC, 2022)

OpenMP application experiences: Porting to accelerated nodes. - Seonmyeong Bak; Colleen Bertoni; Swen Boehm; Reuben D. Budiardja; Barbara M. Chapman; Johannes Doerfert; Markus Eisenbach 002; Hal Finkel; Oscar R. Hernandez; Joseph Huber; Shintaro Iwasaki; Vivek Kale; et al. (Parallel Comput., 2022)

Frontier: Exploring Exascale. - Scott Atchley; Christopher Zimmer 001; John Lange; David E. Bernholdt; Verónica G. Melesse Vergara; Thomas Beck; Michael J. Brim; Reuben D. Budiardja; Sunita Chandrasekaran; Markus Eisenbach 002; Thomas M. Evans 001; Matthew Ezell; et al. (SC, 2023)

Experiences readying applications for Exascale. - Nicholas Malaya; Bronson Messer; Joseph Glenski; Antigoni Georgiadou; Justin Lietz; Kalyana C. Gottiparthi; Marc Day; Jackie Chen; Jon S. Rood; Lucas Esclapez; James B. White III; Gustav R. Jansen; et al. (SC, 2023)

Ready for the Frontier: Preparing Applications for the World's First Exascale System. - Reuben D. Budiardja; Mark A. Berrill; Markus Eisenbach 002; Gustav R. Jansen; Wayne Joubert; Stephen Nichols; David M. Rogers 001; Arnold N. Tharrington; O. E. Bronson Messer (ISC, 2023)

Experiences Readying Applications for Exascale. - Paul T. Bauman; Reuben D. Budiardja; Dmytro Bykov; Noel Chalmers; Jacqueline Chen; Nicholas Curtis; Marc Day; Markus Eisenbach 002; Lucas Esclapez; Alessandro Fanfarillo; William Freitag; Nicholas Frontiere; et al. (CoRR, 2023)

Integrating quantum computing resources into scientific HPC ecosystems. - Thomas Beck; Alessandro Baroni 003; Ryan S. Bennink; Gilles Buchs; Eduardo Antonio Coello Pérez; Markus Eisenbach 002; Rafael Ferreira da Silva; Muralikrishnan Gopalakrishnan Meena; Kalyana C. Gottiparthi; Peter Groszkowski; Travis S. Humble; Ryan Landfield; et al. (Future Gener. Comput. Syst., 2024)

Transferring predictions of formation energy across lattices of increasing size. - Massimiliano Lupo Pasini; Mariia Karabin; Markus Eisenbach 002 (Mach. Learn. Sci. Technol., 2024)

Preliminary Study on Fine-Grained Power and Energy Measurements on Grace Hopper GH200 with Open-Source Performance Tools. - Oscar R. Hernandez; Thomas Wang; Wael R. Elwasif; Filippo Spiga; Francesca Tartaglione; Markus Eisenbach 002; Ross Miller (HPC Asia Workshops, 2025)

Power-Capping Metric Evaluation for Improving Energy Efficiency. - Maria Patrou; Thomas Wang; Wael R. Elwasif; Markus Eisenbach 002; Ross Miller; William F. Godoy; Oscar R. Hernandez (CoRR, 2025)