A DFT+U type functional derived to explicitly address the flat plane condition

Abstract

A new DFT+U type corrective functional is derived from first principles to enforce the flat plane condition on localized subspaces, thus dispensing with the need for an ad hoc derivation from the Hubbard model. The newly derived functional as given by equation 5 yields relative errors below 0.6% in the total energy of the dissociated s-block dimers as well as the dissociated H5+ ring system. In comparison bare PBE and PBE+U (using Dudarev's 1998 Hubbard functional) yields relative energetic errors as high as 8.0% and 20.5% respectively.

8 pages, 5 figures, plus 13 pages of Supplementary Information

References in corpus (9)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Fractional charge perspective on the band-gap in density-functional theory
• Fractional spins and static correlation error in density functional theory
• The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems
• Anisotropy and Magnetism in the LSDA+U Method
• Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
• Self-interaction correction in the LDA+U method
• Density functionals with spin-density accuracy for open shells

Cited by in corpus (12)

• High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism
• Orbital-resolved DFT+U for molecules and solids
• Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
• Reconciling the theoretical and experimental electronic structure of NbO2
• First-principles Hubbard parameters with automated and reproducible workflows
• The tilted-plane structure of the energy of finite quantum systems
• Facilities and practices for linear response Hubbard parameters U and J in Abinit
• Predicting electronic screening for fast Koopmans spectral functional calculations
• Foundations of the ionization potential condition for localized electron removal in density functional theory
• Flat-plane based double-counting free and parameter free many-body DFT+U
• Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
• Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds