Preconditioning orbital minimization method for planewave discretization


Journal Article

© 2017 Society for Industrial and Applied Mathematics. We present an efficient preconditioner for the orbital minimization method when the Hamiltonian is discretized using planewaves (i.e., pseudospectral method). This novel preconditioner is based on an approximate Fermi operator projection by pole expansion, combined with the sparsifying preconditioner to efficiently evaluate the pole expansion for a wide range of Hamiltonian operators. Numerical results validate the performance of the new preconditioner for the orbital minimization method, in particular, the iteration number is reduced to O(1) and often only a few iterations are enough for convergence.

Full Text

Duke Authors

Cited Authors

  • Lu, J; Yang, H

Published Date

  • January 1, 2017

Published In

Volume / Issue

  • 15 / 1

Start / End Page

  • 254 - 273

Electronic International Standard Serial Number (EISSN)

  • 1540-3467

International Standard Serial Number (ISSN)

  • 1540-3459

Digital Object Identifier (DOI)

  • 10.1137/16M1068670

Citation Source

  • Scopus