Advances in correlated electronic structure methods for solids, surfaces, and nanostructures

Patrick Huang, Emily A. Carter

Research output: Chapter in Book/Report/Conference proceedingChapter

155 Scopus citations

Abstract

Calculations of the electronic structure of solids began decades ago, but only recently have solid-state quantum techniques become sufficiently reliable that their application is nearly as routine as quantum chemistry is for molecules. We aim to introduce chemists to the pros and cons of first-principles methods that can provide atomic-scale insight into the properties and chemistry of bulk materials, interfaces, and nanostructures. The techniques we review include the ubiquitous density functional theory (DFT), which is often sufficient, especially for metals; extensions such as DFT + U and hybrid DFT, which incorporate exact exchange to rid DFT of its spurious self-interactions (critical for some semiconductors and strongly correlated materials); many-body Green's function (GWand BetheSalpeter) methods for excited states; quantum Monte Carlo, in principle an exact theory but for which forces (hence structure optimization and dynamics) are problematic; and embedding theories that locally refine the quantum treatment to improve accuracy.

Original languageEnglish (US)
Title of host publicationAnnual Review of Physical Chemistry
EditorsStephen Leone, Jay Groves, Rustem Ismagilov, Geraldine Richmond
Pages261-290
Number of pages30
DOIs
StatePublished - 2008

Publication series

NameAnnual Review of Physical Chemistry
Volume59
ISSN (Print)0066-426X

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Keywords

  • Density functional theory
  • Electron correlation
  • Embedded cluster models
  • Excited states

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