Eigensolvers & scientific software · 2018

SIESTA-SIPs: Massively Parallel Spectrum-Slicing Eigensolver for an Ab Initio Molecular Dynamics Package

Murat Keçeli, Fabiano Corsetti, Carmen Campos, Jose E. Roman, Hong Zhang, Álvaro Vázquez-Mayagoitia, Peter Zapol, Albert F. Wagner

J. Comput. Chem. (2018)

PDF Code

Summary

Integrates the SLEPc shift-and-invert spectrum-slicing eigensolver (SIPs) into SIESTA and shows that its parallel performance depends on matrix sparsity, favoring reduced-dimensional systems such as polyethylene and BN sheets over bulk water.

Keywords

eigensolversspectrum slicingSIESTASLEPcPETScdensity functional theoryparallel scalabilityab initio molecular dynamics

Cite

@article{2018_keceli_siesta_sips,
  title = {SIESTA-SIPs: Massively Parallel Spectrum-Slicing Eigensolver for an Ab Initio Molecular Dynamics Package},
  author = {Murat Keçeli and Fabiano Corsetti and Carmen Campos and Jose E. Roman and Hong Zhang and Álvaro Vázquez-Mayagoitia and Peter Zapol and Albert F. Wagner},
  journal = {J. Comput. Chem. (2018)},
  year = {2018}
}