Hohenberg-Kohn theorem and non-V-representable densities

Englisch, H.; Englisch, R.

doi:10.1016/0378-4371(83)90254-6

Cited by 144 publications

(94 citation statements)

References 19 publications

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“…An attempt at a more general formalism for excited states was presented by Theophilou [36] which was based on the subspace spanned by the lowest states and the sum of their densities. Other examples include multiplets (von Barth [37]), bound excited states (Valone and Capitani [38]), and non-v-representable densities (Englisch and Englisch [39]). …”

Section: A Calculation Of the Hole Statesmentioning

confidence: 99%

Experimental and theoretical study of core-valence double photoionization of OCS

et al. 2010

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Experimental and theoretical study of core-valence double photoionization of OCS.Physical Review A. Atomic, Molecular, and Optical Physics, 82(4) O 1s, C 1s, and S 2p core-valence double ionization electron spectra of the OCS molecule have been obtained experimentally by a time-of-flight photoelectron-photoelectron coincidence spectroscopy technique. In order to analyze and assign the spectral features observed, we present a protocol for computing core-valence ionization energies of such systems. The protocol is based on a restricted active space multiconfigurational self-consistent field (MCSCF) methodology with a freeze-relax procedure to guarantee a correct core-valence state root index without variational collapse. Corrections for extended dynamical correlation and core-core correlation, respectively, are made by multiconfigurational perturbation theory and by uncontracted basis set Møller-Plesset theory. Envisioning applications to larger molecules, a spin-restricted open-shell density functional method is also applied for the lowest core-valence energies. Furthermore, cross sections through a scheme for computing multiatom Auger transitions generating core-valence holes are presented. We find that the procedure outlined is capable of deriving the energy onset of core-valence ionization within a fraction of an eV and that assignments can be made of the most salient spectral features.

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Section: A Calculation Of the Hole Statesmentioning

confidence: 99%

Experimental and theoretical study of core-valence double photoionization of OCS

et al. 2010

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“…But there are known counterexamples [2,3] based on nonanalyticity. It is also easy to construct densities, by modifying the short wavelength parts, which can come only from states with infinite kinetic energy, and thus certainly cannot be ground state densities.…”

Section: Introductionmentioning

confidence: 99%

Coarse-grained V representability

Lammert

2006

The Journal of Chemical Physics

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The unsolved problem of determining which densities are ground state densities of an interacting electron system in some external potential is important to the foundations of density functional theory. A coarse-grained version of this ensemble V-representability problem is shown to be thoroughly tractable. Averaging the density of an interacting electron system over the cells of a regular partition of space produces a coarse-grained density. It is proved that every strictly positive coarsegrained density is coarse-grained ensemble V-representable: there is a unique potential, constant over each cell of the partition, which has a ground state with the prescribed coarse-grained density. For a system confined to a box, the (coarse-grained) Lieb functional is also shown to be Gâteaux differentiable. All results extend to open systems.

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“…6,7 In this method, v XC (r) is generated by iterating an analytic expression that relates this potential to the interacting two-electron reduced density matrix (2-RDM) of the system. Refs.…”

Section: Introductionmentioning

confidence: 99%

Improved method for generating exchange-correlation potentials from electronic wave functions

Ospadov

Ryabinkin

Staroverov

2017

The Journal of Chemical Physics

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Ryabinkin, Kohut, and Staroverov (RKS) [Phys. Rev. Lett. 115, 083001 (2015)] devised an iterative method for reducing many-electron wave functions to Kohn-Sham exchange-correlation potentials, vXC(r). For a given type of wave function, the RKS method is exact (Kohn-Sham-compliant) in the basis-set limit; in a finite basis set, it produces an approximation to the corresponding basisset-limit vXC(r). The original RKS procedure works very well for large basis sets but sometimes fails for commonly used (small and medium) sets. We derive a modification of the method's working equation that makes the RKS procedure robust for all Gaussian basis sets and increases the accuracy of the resulting exchange-correlation potentials with respect to the basis-set limit.

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Hohenberg-Kohn theorem and non-V-representable densities

Cited by 144 publications

References 19 publications

Experimental and theoretical study of core-valence double photoionization of OCS

Experimental and theoretical study of core-valence double photoionization of OCS

Coarse-grained V representability

Improved method for generating exchange-correlation potentials from electronic wave functions

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