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Quantum Molecular Dynamics in the Post-Petaflops Era., , , , , , and . Computer, 48 (11): 33-41 (2015)Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory., , , and . Comput. Phys. Commun., 167 (3): 151-164 (2005)Construction of machine-learning interatomic potential under heat flux regularization and its application to power spectrum analysis for silver chalcogenides., , and . Comput. Phys. Commun., (January 2024)A scalable molecular-dynamics algorithm suite for materials simulations: design-space diagram on 1024 Cray T3E processors., , , , , , and . Future Gener. Comput. Syst., 17 (3): 279-291 (2000)Metascalable Quantum Molecular Dynamics Simulations of Hydrogen-on-Demand., , , , , , , , and . SC, page 661-673. IEEE Computer Society, (2014)DNA Sequencing via Quantum Mechanics and Machine Learning, , , , , , and . CoRR, (2010)Scalability of a Low-Cost Multi-Teraflop Linux Cluster for High-End Classical Atomistic and Quantum Mechanical Simulations., , , , , and . IPDPS, page 66. IEEE Computer Society, (2003)Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean., , , and . J. Comput. Chem., 40 (2): 349-359 (2019)Scalable atomistic simulation algorithms for materials research., , , , , , and . Sci. Program., 10 (4): 263-270 (2002)Large nonadiabatic quantum molecular dynamics simulations on parallel computers., , , , , and . Comput. Phys. Commun., 184 (1): 1-8 (2013)