4.5k citations · 4.5k across the 5 of their papers we have counts for
6 papers
A highly scalable approach to solving linear systems using two-stage multisplitting
Nick Brown, J. Mark Bull, Iain Bethune
Iterative methods for solving large sparse systems of linear equations are widely used in many HPC applications. Extreme scaling of these methods can be difficult, however, since g…
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…
MIST: A Simple and Efficient Molecular Dynamics Abstraction Library for Integrator Development
Iain Bethune, Ralf Banisch, Elena Breitmoser +6
We present MIST, the Molecular Integration Simulation Toolkit, a lightweight and efficient software library written in C++ which provides an abstract in- terface to common molecula…
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…
ExTASY: Scalable and Flexible Coupling of MD Simulations and Advanced Sampling Techniques
Vivekanandan Balasubramanian, Iain Bethune, Ardita Shkurti +5
For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajector…
Simplified TPLS as a learning tool for high-performance computational fluid dynamics
James Fannon, Jean-Christophe Loiseau, Prashant Valluri +2
We introduce a modified and simplified version of the pre-existing fully parallelized three-dimensional Navier--Stokes flow solver known as TPLS. We demonstrate how the simplified…