158 citations · 313 across the 5 of their papers we have counts for
8 papers
Towards GW Calculations on Thousands of Atoms
Jan Wilhelm, Dorothea Golze, Leopold Talirz +2
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementat…
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…
Coupling of surface chemistry and electric double layer at TiO electrochemical interfaces
Chao Zhang, Jürg Hutter, Michiel Sprik
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electr…
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…
Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI
Alfio Lazzaro, Joost VandeVondele, Juerg Hutter +1
Matrix-matrix multiplication is a basic operation in linear algebra and an essential building block for a wide range of algorithms in various scientific fields. Theory and implemen…
Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water
Mirza Galib, Timothy T. Duignan, Yannick Misteli +4
First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of…