Login / Signup

Gaussian and plane-wave mixed density fitting for periodic systems.

Qiming SunTimothy C BerkelbachJames D McClainGarnet Kin-Lic Chan
Published in: The Journal of chemical physics (2018)
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations.
Keyphrases
  • molecular dynamics simulations
  • solar cells
  • visible light
  • electron microscopy
  • monte carlo