Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects

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Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects

Enrique R. Batista, Jochen Heyd, Richard G. Hennig, Blas P. Uberuaga, Richard L. Martin, Gustavo E. Scuseria, C. J. Umrigar, and John W. Wilkins

Phys. Rev. B 74, 121102(R) – Published 26 September 2006

Abstract

Nearly quantitative agreement between density functional theory (DFT) and diffusion Monte Carlo (DMC) calculations is shown for the prediction of defect properties using the Heyd-Scuseria-Ernzerhof (HSE) screened-exchange hybrid functional. The HSE functional enables accurate computations on complex systems, such as defects, where traditional DFT may be inadequate and DMC calculation computationally unfeasible. The screened-exchange hybrid functional retains the benefits of earlier hybrid functionals in terms of treating strongly correlated insulators but unlike them it can be applied to metallic phases. This study concentrates on the DFT energetic predictions of point defects in silicon and on phase energy differences between the diamond and metallic $β$ -tin phases.

Received 19 July 2006

DOI:https://doi.org/10.1103/PhysRevB.74.121102

Authors & Affiliations

Enrique R. Batista^1,*, Jochen Heyd², Richard G. Hennig³, Blas P. Uberuaga⁴, Richard L. Martin¹, Gustavo E. Scuseria², C. J. Umrigar⁵, and John W. Wilkins⁶

¹Theoretical Division, Los Alamos National Laboratory, MS-B268, Los Alamos, New Mexico 87545, USA
²Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA
³Department of Physics, Ohio State University, Columbus, Ohio 43210, USA
⁴Materials Science and Technology Division, Los Alamos National Laboratory, MS-G755, Los Alamos, New Mexico 87545, USA
⁵Cornell Theory Center and Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA
⁶Department of Physics, Ohio State University, Columbus, Ohio 43210, USA

^*Electronic address: erb@lanl.gov

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Issue

Vol. 74, Iss. 12 — 15 September 2006

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