Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules

A. Filippetti*, C. D. Pemmaraju, S. Sanvito, P. Delugas, Danilo Puggioni, Vincenzo Fiorentini

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

72 Scopus citations

Abstract

We present a variational pseudo self-interaction correction density functional approach (VPSIC) to the ab initio theoretical description of correlated solids and molecules. The approach generalizes previous nonvariational versions based on plane waves (pseudo self-interaction correction) or atomic orbital (atomic self-interaction correction). The VPSIC approach provides well-defined total energies and forces and enables structural optimization and dynamics, aside from providing high-quality electronic-structure-related properties as the previous methods. A variety of demanding test cases, including nonmagnetic and magnetic correlated oxides (e.g., manganites and d1 titanates) and a large database of molecules, indicate a high accuracy of the method in predicting structural and electronic properties. This represents a considerable improvement over standard local density functionals at a similar computational cost.

Original languageEnglish (US)
Article number195127
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number19
DOIs
StatePublished - Nov 28 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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