# On the electron leak problem in orbital-free embedding calculations

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The ground-state energy and density of a many-electron system are often calculated by Kohn-Sham density functional theory. We describe a ladder of approximations for the exchange-correlation energy as a functional of the electron density. At the lowest rung of this ladder, the contribution to...

- 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...

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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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Density functional theory (DFT) is a field enjoying a tremendous recent surge in popularity among theoretical and practical chemists alike because of its ability to more easily handle larger molecular systems than conventional ab initio methods. Until recently, however, assessment of the quality...

- Resonance vibrational Raman optical activity: A time-dependent density functional theory approach. Jensen, L.; Autschbach, J.; Krykunov, M.; Schatz, G. C. // Journal of Chemical Physics;10/7/2007, Vol. 127 Issue 13, p134101
We present a method to calculate both on- and off-resonance vibrational Raman optical activities (VROAs) of molecules using time-dependent density functional theory. This is an extension of a method to calculate the normal VROA by including a finite lifetime of the electronic excited states in...

- Benchmark density functional theory calculations for nanoscale conductance. Strange, M.; Kristensen, I. S.; Thygesen, K. S.; Jacobsen, K. W. // Journal of Chemical Physics;3/21/2008, Vol. 128 Issue 11, p114714
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code in...

- Mechanism of gas-phase decomposition of nitroethylene: A theoretical study. Shamov, A. G.; Nikolaeva, E. V.; Khrapkovskii, G. M. // Russian Journal of General Chemistry;Aug2004, Vol. 74 Issue 8, p1227
Calculations by the B3LYP density functional method with various basis sets and by the QCISD(T)/6-31G(d)ab initiomethod showed that the main pathway of monomolecular gas-phase decomposition of nitroethylene is that involving a cyclic intermediate, 4H-1,2-oxazete 2-oxide; the barrier of its...

- 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...