Construction of Wannier functions from localized atomic-like orbitals

TL;DR

This paper compares projector-operator and downfolding methods for constructing Wannier functions in low-energy spectra, showing they are equivalent when high-energy states are modified, and suggests optimal trial orbitals based on density matrix maximization.

Contribution

It demonstrates the equivalence of two methods for Wannier function construction and proposes an optimal trial orbital selection strategy based on density matrix maximization.

Findings

Methods are mathematically equivalent when high-energy states are modified.

Optimal trial orbitals can be chosen by maximizing the site-diagonal density matrix.

Illustrated with a two-band toy model and $t_{2g}$ bands in V$_2$O$_3$.

Abstract

The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different ways. One possibility is to use the projector-operator techniques, which pick up a set of trial atomic orbitals and project them onto the given Hilbert space. Another possibility is to employ the downfolding method, which eliminates the high-energy part of the spectrum and incorporates all related to it properties into the energy-dependence of an effective Hamiltonian. We show that by modifying the high-energy part of the spectrum of the original Hamiltonian $\hat{H}$, which is rather irrelevant to the construction of WFs in the low-energy part of the spectrum, these two methods can be formulated in an absolutely exact and identical form, so that the main difference between them is reduced to the choice of the trial orbitals. Concerning the latter part of the problem, we argue that an optimal choice for trial orbitals can be based on the maximization of the site-diagonal part of the density matrix. The main idea is illustrated for a simple toy model, consisting of only two bands, as well as for a more realistic example of $t_{2g}$ bands in V$_2$O$_3$. An analogy with the search of the ground state of a many-electron system is also discussed.