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Embedding for bulk systems using localized atomic orbitals
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DOI：10.1063/1.4993795.png)
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Abstract
En 中文
We extend projection-based embedding techniques to bulk systems to treat point defects in semiconductors and insulators. To avoid non-additive kinetic energy contributions, we construct the density partition using orthogonal subsets of orbitals. We have implemented our approach in the popular Vienna ab initio simulation package software package. We demonstrate its power for defect structures in silicon and polaron formation in titania, two challenging cases for conventional Kohn-Sham density functional theory. Published by AIP Publishing.
Keywords:
TOTAL-ENERGY CALCULATIONS
SELF-DIFFUSION
WAVE
EFFICIENCY
EXCHANGE
SCHEMES
SILICON
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