Self-consistent hybrid functional for condensed systems
By J. Skone, M. Govoni, Giulia Galli. 2014
290 citations recorded by the source corpus.
A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids. The exchange-correlation functional is defined in a similar manner to the PBE0 functional, but the mixing parameter is set equal to the inverse macroscopic dielectric function and it is determined self-consistently by computing the optimal dielectric screening. We found excellent agreement with experiments for the properties of a broad class of systems, with band gaps ranging between 0.7 and 21.7 eV and dielectric constants within 1.23 and 15.9. We propose that the eigenvalues and eigenfunctions obtained with the present self-consistent hybrid scheme may be excellent inputs for G$_0$W$_0$ calculations.
Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/3fa06af091051785082f467a55f0b352daa9e02c
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In Electronic, Optical and Magnetic Materials
In Materials Chemistry
- P. J. Strohbeen
- Giulia Galli
- Chenyu Zhou
- Wennie Wang
- Kyoung-Shin Choi
- Iurii Timrov
- Mingzhao Liu
- Dongho Lee
Citations in the corpus
- Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps (2021, background): “[13,15,18]), which is not always an easy task.”
- The Role of Surface Oxygen Vacancies in BiVO4 (2020, methodology): “We begin with a brief description of the bulk properties computed at three levels of theory: semi-local density functional theory (DFT), DFT+U, and dielectric-dependent hybrid functionals (DDH 58 ).”