51 citations · 104 across the 7 of their papers we have counts for
7 papers
ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models
Zhen-Hao Xu, James Vance, Nikita Tretyakov +9
ESPResSo++ is an open-source software package for molecular dynamics (MD) simulations with a particular emphasis on coarse-grained (CG) models of soft matter systems. Written in C+…
Vortex solutions of Liouville equation and quasi spherical surfaces
Alfredo Iorio, Pavel Kus
We identify the two-dimensional surfaces corresponding to certain solutions of the Liouville equation of importance for mathematical physics, the non-topological Chern-Simons (or J…
GPU-Acceleration of the ELPA2 Distributed Eigensolver for Dense Symmetric and Hermitian Eigenproblems
Victor Wen-zhe Yu, Jonathan Moussa, Pavel Kůs +5
The solution of eigenproblems is often a key computational bottleneck that limits the tractable system size of numerical algorithms, among them electronic structure theory in chemi…
Optimizations of the Eigensolvers in the ELPA Library
P. Kus, A. Marek, S. S. Koecher +6
The solution of (generalized) eigenvalue problems for symmetric or Hermitian matrices is a common subtask of many numerical calculations in electronic structure theory or materials…
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects
Andreas Alvermann, Achim Basermann, Hans-Joachim Bungartz +30
We first briefly report on the status and recent achievements of the ELPA-AEO (Eigenvalue Solvers for Petaflop Applications - Algorithmic Extensions and Optimizations) and ESSEX II…
Computing the sparse matrix vector product using block-based kernels without zero padding on processors with AVX-512 instructions
Berenger Bramas, Pavel Kus
The sparse matrix-vector product (SpMV) is a fundamental operation in many scientific applications from various fields. The High Performance Computing (HPC) community has therefore…
Coupling parallel adaptive mesh refinement with a nonoverlapping domain decomposition solver
Pavel Kůs, Jakub Šístek
We study the effect of adaptive mesh refinement on a parallel domain decomposition solver of a linear system of algebraic equations. These concepts need to be combined within a par…