Functional Derivative of the Zero Point Energy Functional from the Strong Interaction Limit of Density Functional Theory
arXiv:1901.03511 · doi:10.1103/PhysRevA.99.052504
Abstract
We derive an explicit expression for the functional derivative of the subleading term in the strong interaction limit expansion of the generalized Levy--Lieb functional for the special case of two electrons in one dimension. The expression is derived from the zero point energy (ZPE) functional, which is valid if the quantum state reduces to strongly correlated electrons in the strong coupling limit. The explicit expression is confirmed numerically and respects the relevant sum-rule. We also show that the ZPE potential is able to generate a bond mid-point peak for homo-nuclear dissociation and is properly of purely kinetic origin. Unfortunately, the ZPE diverges for Coulomb systems, whereas the exact peaks should be finite.
arXiv comment12 pages, 7 figures
References in corpus (20)
- Perspective on density functional theory
- Optimal-transport formulation of electronic density-functional theory
- Strong correlation in Kohn-Sham density functional theory
- Exact Kohn-Sham potential of strongly correlated finite systems
- Density functional theory for strongly-interacting electrons: Perspectives for Physics and Chemistry
- Density functional theory in one-dimension for contact-interacting fermions
- Smoothing of transport plans with fixed marginals and rigorous semiclassical limit of the Hohenberg-Kohn functional
- Improved method for generating exchange-correlation potentials from electronic wave functions
- Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes
- Wigner localization in quantum dots from Kohn-Sham density functional theory without symmetry breaking
- Origin of static and dynamic steps in exact Kohn-Sham potentials
- Restoring size consistency of approximate functionals constructed from the adiabatic connection
- Assessment of interaction-strength interpolation formulas for gold and silver clusters
- Exchange-correlation functionals from the strongly-interacting limit of DFT: Applications to model chemical systems
- One Dimensional Mimicking of Electronic Structure: The Case for Exponentials
- Response potential in the strong-interaction limit of DFT: Analysis and comparison with the coupling-constant average
- Kohn-Sham potential for a strongly correlated finite system with fractional occupancy
- No-go theorem for the description of Mott phenomena with conventional Density Functional Theory methods
- The adiabatic strictly-correlated-electrons functional: kernel and exact properties
- Time-dependent density-functional theory for strongly interacting electrons