Patrick Seewald
YOU?
Author Swipe
Low-Scaling <i>GW</i> with Benchmark Accuracy and Application to Phosphorene Nanosheets Open
GW is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional GW implementation, however, its computational cost is O(N4) in the system size N, which prohibits its application to m…
View article: CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations Open
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 especially aimed at massively parallel and linear-scaling…
DBCSR: A Blocked Sparse Tensor Algebra Library Open
Advanced algorithms for large-scale electronic structure calculations are mostly based on processing multi-dimensional sparse data. Examples are sparse matrix-matrix multiplications in linear-scaling Kohn-Sham calculations or the efficient…
DBCSR: A Blocked Sparse Tensor Algebra Library Open
Advanced algorithms for large-scale electronic structure calculations are mostly based on processing multi-dimensional sparse data. Examples are sparse matrix-matrix multiplications in linear-scaling Kohn-Sham calculations or the efficient…
Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis Open
We present an algorithm for computing the correlation energy in the random phase approximation (RPA) in a Gaussian basis requiring [Formula: see text] operations and [Formula: see text] memory. The method is based on the resolution of the …