4.5k citations · 5.1k across the 8 of their papers we have counts for
10 papers
On the Parallel I/O Optimality of Linear Algebra Kernels: Near-Optimal Matrix Factorizations
Grzegorz Kwasniewski, Marko Kabić, Tal Ben-Nun +8
Matrix factorizations are among the most important building blocks of scientific computing. State-of-the-art libraries, however, are not communication-optimal, underutilizing curre…
COSTA: Communication-Optimal Shuffle and Transpose Algorithm with Process Relabeling
Marko Kabić, Simon Pintarelli, Anton Kozhevnikov +1
Communication-avoiding algorithms for Linear Algebra have become increasingly popular, in particular for distributed memory architectures. In practice, these algorithms assume that…
Large scale simulation of pressure induced phase-field fracture propagation using Utopia
Patrick Zulian, Alena Kopaničáková, Maria Giuseppina Chiara Nestola +4
Non-linear phase field models are increasingly used for the simulation of fracture propagation models. The numerical simulation of fracture networks of realistic size requires the…
Materials Cloud, a platform for open computational science
Leopold Talirz, Snehal Kumbhar, Elsa Passaro +17
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archiv…
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…
Red-blue pebbling revisited: near optimal parallel matrix-matrix multiplication
Grzegorz Kwasniewski, Marko Kabić, Maciej Besta +3
We propose COSMA: a parallel matrix-matrix multiplication algorithm that is near communication-optimal for all combinations of matrix dimensions, processor counts, and memory sizes…
Pushing Back the Limit of Ab-initio Quantum Transport Simulations on Hybrid Supercomputers
Mauro Calderara, Sascha Brueck, Andreas Pedersen +3
The capabilities of CP2K, a density-functional theory package and OMEN, a nano-device simulator, are combined to study transport phenomena from first-principles in unprecedentedly…
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…
Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: using density functional theory to accelerate wavefunction methods
Venkat Kapil, Joost VandeVondele, Michele Ceriotti
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei a…
Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets
Joachim Paier, Cristian V. Diaconu, Gustavo E. Scuseria +3
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracte…