Parameterizing DFT+U+V from Hybrid Functionals: A Wannier-Function-Based Approach for Strongly Correlated Materials

Abstract

We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations, then determines effective on-site ($U$) and intersite ($V$) Hubbard parameters by minimizing the Hamiltonian mismatch within the correlated subspace. This procedure yields interaction parameters that reproduce the hybrid-functional electronic structure at a fraction of the computational cost and allow efficient structural relaxations and further many-body calculations. We validate the workflow on three oxide systems with different electronic characters: MgO (wide-gap insulator), NiO (antiferromagnetic charge-transfer insulator), and V$_2$O$_5$ (d$^0$ transition-metal oxide). In all cases, the mapped DFT+$U$+$V$ parameters reproduce hybrid-functional band gaps, densities of states, and magnetic moments and improve upon semilocal DFT while maintaining computational efficiency.

Figures (3)

• Figure 1: Projected density of states of MgO calculated using DFT (PBEsol), the HSE06 hybrid functional, and DFT+$U$+$V$ with parameters fitted from HSE06.
• Figure 2: Projected density of states of NiO calculated using DFT (PBEsol), the HSE06 hybrid functional, DFT+$U^{map}$+$V^{map}$ with parameters mapped from HSE06, and DFT+$U^{calc}$+$V^{calc}$ with parameters from linear-response theory. The positive and negative values of the vertical axis correspond to spin-up and spin-down channels, respectively.
• Figure 3: Projected density of states of V$_2$O$_5$ calculated using DFT (PBEsol), the HSE06 hybrid functional, DFT+$U^{map}$+$V^{map}$ with parameters mapped from HSE06, and DFT+$U^{calc}$+$V^{calc}$ with parameters from linear-response theory. The green and gray curves correspond to the V-$d$ and O-$p$ contributions, respectively.