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20152020
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.5k across the 5 of their papers we have counts for

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cs.DC2017★ 6 cited

Porting of the DBCSR library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi systems

Iain Bethune, Andeas Gloess, Juerg Hutter +3

Multiplication of two sparse matrices is a key operation in the simulation of the electronic structure of systems containing thousands of atoms and electrons. The highly optimized…