Eigensolvers & scientific software · 2019

VALENCE: A Massively Parallel Implementation of the Variational Subspace Valence Bond Method

Graham D. Fletcher, Colleen Bertoni, Murat Keçeli, Michael D'Mello

J. Comput. Chem. 40, 1664–1673 (2019)

Publisher (DOI) PDF Code

Summary

VALENCE is an open-source, massively parallel implementation of the variational subspace valence bond (VSVB) method with nonorthogonal orbitals, automatic wave-function construction from an orbital database, and a library build for integration with other codes.

Keywords

valence bond theoryVSVBnonorthogonal orbitalsparallel electronic structureopen-source softwareHPC

Cite

@article{2019_fletcher_valence_vsvb,
  title = {VALENCE: A Massively Parallel Implementation of the Variational Subspace Valence Bond Method},
  author = {Graham D. Fletcher and Colleen Bertoni and Murat Keçeli and Michael D'Mello},
  journal = {J. Comput. Chem. 40, 1664–1673 (2019)},
  year = {2019},
  doi = {10.1002/jcc.25818}
}