Density functional theory with adaptive pair density

Abstract

We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate an a priori exact functional for the inhomogeneous Hubbard model. The functional has the same form as the Gutzwiller approximation but with an unknown kinetic energy reduction factor. An approximation to the functional based on the exact solution of the uniform problem leads to a substantial improvement over the local density approximation.

References in corpus (6)

• The ALPS project release 1.3: open source software for strongly correlated systems
• The ALPS project release 2.0: Open source software for strongly correlated systems
• Towards a description of the Kondo effect using time-dependent density functional theory
• One-dimensional Continuum Electronic Structure with the Density Matrix Renormalization Group and Its Implications For Density Functional Theory
• Gutzwiller density functional theory for correlated electron systems
• Exact ground state density functional theory for impurity models coupled to external reservoirs and transport calculations

Cited by in corpus (8)

• Dynamical correction to linear Kohn-Sham conductances from static density functional theory
• Nonequilibrium Anderson model made simple with density functional theory
• Interacting fermions in 1D disordered lattices: Exploring localization and transport properties with lattice density-functional theories
• A scalable numerical approach to the solution of the Dyson equation for the non-equilibrium single-particle Green's function
• Solving lattice density functionals close to the Mott regime
• Kondo effect in the Kohn-Sham conductance of multiple levels quantum dots
• AC transport in Correlated Quantum Dots: From Kondo to Coulomb blockade regime
• Strong parameter renormalization from optimum lattice model orbitals