Improving band gap prediction in density functional theory from molecules to solids.

Journal Article

A novel nonempirical scaling correction method is developed to tackle the challenge of band gap prediction in density functional theory. For finite systems the scaling correction largely restores the straight-line behavior of electronic energy at fractional electron numbers. The scaling correction can be generally applied to a variety of mainstream density functional approximations, leading to significant improvement in the band gap prediction. In particular, the scaled version of a modified local density approximation predicts band gaps with an accuracy consistent for systems of all sizes, ranging from atoms and molecules to solids. The scaled modified local density approximation thus provides a useful tool to quantitatively characterize the size-dependent effect on the energy gaps of nanostructures.

Full Text

Duke Authors

Cited Authors

  • Zheng, X; Cohen, AJ; Mori-Sánchez, P; Hu, X; Yang, W

Published Date

  • July 8, 2011

Published In

Volume / Issue

  • 107 / 2

Start / End Page

  • 026403 -

PubMed ID

  • 21797627

Electronic International Standard Serial Number (EISSN)

  • 1079-7114

Digital Object Identifier (DOI)

  • 10.1103/PhysRevLett.107.026403

Language

  • eng

Conference Location

  • United States