Wanda Andreoni;Alessandro Curioni
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KSSOLV—a MATLAB toolbox for solving the Kohn-Sham equations
ACM Transactions on Mathematical Software (TOMS)
DFT-based molecular dynamics as a new tool for computational biology: first applications and perspective
IBM Journal of Research and Development
A Framework for End-to-End Simulation of High-performance Computing Systems
Simulation
Numerical Methods for Electronic Structure Calculations of Materials
SIAM Review
Understanding Checkpointing Overheads on Massive-Scale Systems: Analysis of the IBM Blue Gene/P System
International Journal of High Performance Computing Applications