Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals

2018/03/29 by A. R. Elmaslmane, J. Wetherell, Jack Wetherell +3 · 1 citation
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Electron #Energy (signal processing) #Fock space #Hybrid functional #Operator (biology) #Quantum and electron transport phenomena #Quasiparticle #Yield (engineering) #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevmaterials.2.040801

published as Phys. Rev. Materials 2, 040801 (2018)

arxiv created 2018/03/29 · openalex created_date 2018/04/06 · openalex publication_date 2018/04/13 · arxiv updated 2021/01/15 · openalex updated_date 2026/08/05

Abstract

We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schr"odinger equation. We determine the admixture of Hartree-Fock exchange to approximate exchange-correlation in our hybrid functional via one of several physically justified constraints, including the generalized Koopmans' theorem. We find that hybrid functionals yield strikingly accurate electron densities and gaps in both exchange-dominated and correlated systems. We also discuss the role of the screened Fock operator in the success of hybrid functionals.

Citations

• Generalized Gradient Approximation Made Simple
• Exact time-dependent density-functional potentials for strongly correlated tunneling electrons
• New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
• TheGWmethod
• Rationale for mixing exact exchange with density functional approximations
• Self-interaction correction to density-functional approximations for many-electron systems
• Self-Consistent Equations Including Exchange and Correlation Effects
• Local density approximations from finite systems
• Density functional theory is straying from the path toward the exact functional

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