68 citations · 70 across the 2 of their papers we have counts for
3 papers
Low-scaling with benchmark accuracy and application to phosphorene nanosheets
Jan Wilhelm, Patrick Seewald, Dorothea Golze
is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional implementation, however, its computational cost is $…
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
DBCSR: A Blocked Sparse Tensor Algebra Library
Ilia Sivkov, Patrick Seewald, Alfio Lazzaro +1
Advanced algorithms for large-scale electronic structure calculations are mostly based on processing multi-dimensional sparse data. Examples are sparse matrix-matrix multiplication…