Assessment of density functional methods with correct asymptotic behavior

Assessment of density functional methods with correct asymptotic behavior.

Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to the asymptote of the exchange-correlation potential, such as the highest occupied molecular orbital energies and Rydberg excitation energies of molecules. T...

Density functional theory with correct long-range asymptotic behavior.

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. Using a simple approximation, we develop an electronic structure theory that combines a new local correlation energy (based on Monte Carlo calculations applied to the homogeneous electron gas) and a ...

Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential.

A new non-empirical exchange energy functional of the generalized gradient approximation (GGA) type, which gives an exchange potential with the correct asymptotic behavior, is developed and explored. In combination with the Perdew-Burke-Ernzerhof (PBE) correlation energy functional, the new CAP-PBE (CAP stands for correct asymptotic potential) exchange-correlation functional gives heats of form...

Hydrodynamic tensor density functional theory with correct susceptibility.

In a previous work the authors developed a family of orbital-free tensor equations for the density functional theory [J. Chem. Phys. 124, 024105 (2006)]. The theory is a combination of the coupled hydrodynamic moment equation hierarchy with a cumulant truncation of the one-body electron density matrix. A basic ingredient in the theory is how to truncate the series of equation of motion for the ...

Asymptotic Behavior of Multivariate Reward Processes with Nonlinear Reward Functions