Journal
PHYSICAL REVIEW LETTERS
Volume 118, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.118.026402
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Funding
- Japan Society for the Promotion of Science [15K17724]
- Core Research for Evolutional Science and Technology, Japan Science and Technology Agency
- Computational Materials Science Initiative, Japan
- MEXT Element Strategy Initiative to Form Core Research Center
- Grants-in-Aid for Scientific Research [15K17724] Funding Source: KAKEN
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Obtaining accurate band structures of correlated solids has been one of the most important and challenging problems in first-principles electronic structure calculation. There have been promising recent active developments of wave function theory for condensed matter, but its application to band-structure calculation remains computationally expensive. In this Letter, we report the first application of the biorthogonal transcorrelated (BITC) method: self-consistent, free from adjustable parameters, and systematically improvable many-body wave function theory, to solid-state calculations with d electrons: wurtzite ZnO. We find that the BITC band structure better reproduces the experimental values of the gaps between the bands with different characters than several other conventional methods. This study paves the way for reliable first-principles calculations of the properties of strongly correlated materials.
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