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

## TL;DR

This paper demonstrates the first application of the BiTC many-body wave function method to compute the band structure of ZnO, showing improved accuracy over conventional methods for correlated materials.

## Contribution

It introduces the BiTC method for solid-state calculations with d electrons, providing a parameter-free, systematically improvable approach for correlated materials.

## Key findings

- BiTC yields band gaps closer to experimental values
- BiTC outperforms conventional methods in accuracy
- First successful application of BiTC to a transition metal oxide

## 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.