computational complexity; density functional theory; divide and conquer methods; error analysis; hydrogen production; molecular dynamics method; parallel processing; production engineering computing; IBM Blue Gene/Q cores; algorithmic innovations; computational cost; divide-conquer-recombine paradigm; error analyses; floating-point performance; global real-space multigrid; hierarchical band-space-domain decomposition; hydrogen-on-demand; lean divide-and-conquer density functional theory algorithm; local plane-wave bases; metascalable quantum molecular dynamics simulations; nanostructural design; on-demand hydrogen production; renewable energy technologies; self-consistent-field iterations; weak-scaling parallel efficiency; Computational efficiency; Computational modeling; Computers; Discrete Fourier transforms; Production; Quantum mechanics; Wave functions; Density functional theory; Divide-and-conquer; On-demand hydrogen production;
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