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, D. Puggioni, and Vincenzo Fiorentini
Phys. Rev. B 84, 195127 – Published 28 November 2011

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.

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  • Received 24 August 2011

DOI:https://doi.org/10.1103/PhysRevB.84.195127

©2011 American Physical Society

Authors & Affiliations

A. Filippetti1, C. D. Pemmaraju2, S. Sanvito2, P. Delugas1, D. Puggioni1, and Vincenzo Fiorentini1

  • 1CNR-IOM, UOS Cagliari “SLACS”, and Dipartimento di Fisica, Università di Cagliari, I-09042 Monserrato (CA), Italy
  • 2School of Physics and CRANN, Trinity College, Dublin 2, Ireland

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Issue

Vol. 84, Iss. 19 — 15 November 2011

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