# Jacobâ€™s ladder of density functional approximations for the exchange-correlation energy

## Related Articles

- Relativistic effects on the Fukui function. Sablon, Nick; Mastalerz, Remigius; De Proft, Frank; Geerlings, Paul; Reiher, Markus // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Oct2010, Vol. 127 Issue 3, p195
The extent of relativistic effects on the Fukui function, which describes local reactivity trends within conceptual density functional theory (DFT), and frontier orbital densities has been analysed on the basis of three benchmark molecules containing the heavy elements: Au, Pb, and Bi. Various...

- A method for ab initio nonlinear electron-density evolution. Baer, Roi; Gould, Recca // Journal of Chemical Physics;2/22/2001, Vol. 114 Issue 8
A numerical method is given for effecting nonlinear local density functional evolution. Within a given time interval, Chebyshev quadrature points are used to sample the evolving orbitals. An implicit equation coupling wave functions at the different time points is then set up. The equation is...

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Computer simulation methods using orbital level of description only for a selected part of the larger systems are prone to the artificial charge leak to the parts which are described without orbitals. The absence of orbitals in one of the subsystems makes it impossible to impose explicitly the...

- Closed-form expression relating the second-order component of the density functional theory.... Ivanov, Stanislav; Lopez-Boada, Roberto // Journal of Chemical Physics;10/15/1998, Vol. 109 Issue 15, p6280
Compares the second-order component of the density functional correlation energy and the integral in terms of one-electron Kohn-Sham orbitals and the exchange potential. Quantity and analytic expression of the correlation energy; Use of closed-form expression in calculating the correlation...

- Can optimized effective potentials be determined uniquely? Hirata, So; Ivanov, Stanislav; Grabowski, Ireneusz; Bartlett, Rodney J.; Burke, Kieron; Talman, James D. // Journal of Chemical Physics;7/22/2001, Vol. 115 Issue 4
Local (multiplicative) effective exchange potentials obtained from the linear-combination- of-atomic-orbital (LCAO) optimized effective potential (OEP) method are frequently unrealistic in that they tend to exhibit wrong asymptotic behavior (although formally they should have the correct...

- Structure and spectral properties of triphenylamine dye functionalized with 3,4-propylenedioxythiophene. Minaev, B.; Baryshnikov, G.; Slepets, A. // Optics & Spectroscopy;Jun2012, Vol. 112 Issue 6, p829
Based on the density functional theory with the B3LYP, BMK, and PBE1PBE hybrid functionals and 6-31G( d) atomic-orbital basis set, the structure and electronic-spectral properties of a triphenylamine dye sensitizer for photoelectric converters that is functionalized with...

- An investigation of the outer valance orbital electron density distribution of ethylene by electron momentum spectroscopy at 800 eV. Li, G. Q.; Deng, J. K.; Huang, J. D.; Wang, X. D.; Zheng, Y. // European Physical Journal D -- Atoms, Molecules, Clusters & Opti;Jun2005, Vol. 33 Issue 3, p387
Electron density distributions in momentum space of the outer valence orbitals of ethylene are measured by electron momentum spectroscopy (EMS) in a non-coplanar symmetric geometry. The impact energy was 800 eV plus binding energy (8â€“22 eV) and energy resolution of the EMS spectrometer...

- Modeling temporary anions in density functional theory: Calculation of the Fukui function. Tozer, David J.; De Proft, Frank // Journal of Chemical Physics;7/21/2007, Vol. 127 Issue 3, p034108
Two approaches are investigated for modeling electron densities of temporary anions in density functional theory (DFT). Both rely on an artificial binding of the excess electron, in one case by a compact basis set and in the other by a potential wall. The key feature of the calculations is that...

- On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory. Ziegler, Tom; Krykunov, Mykhaylo // Journal of Chemical Physics;8/21/2010, Vol. 133 Issue 7, p074104
It is well known that time-dependent density functional theory (TD-DFT) based on standard gradient corrected functionals affords both a quantitative and qualitative incorrect picture of charge transfer transitions between two spatially separated regions. It is shown here that the well known...