Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory

Abstract

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.

arXiv comment8 pages, 3 figures (including Supplemental Material)

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• Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations
• Compactification of Determinant Expansions via Transcorrelation
• TC++: First-principles calculation code for solids using the transcorrelated method
• Fully self-consistent optimization of the Jastrow-Slater-type wave function using a similarity-transformed Hamiltonian