# Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory

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The replacement of single excitations by orbital transformations in coupled-pair functionals derived from a single double configuration interaction approach is discussed. It is demonstrated that this modification leads to considerably improved density matrices and better agreement with results...

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The spin-conserving density matrix functional theory is used to propose an improved natural orbital functional. The Piris reconstruction functional, PNOF, which is based on an explicit form of the two-particle cumulant Î»(Î”,Î›) satisfying necessary positivity conditions for the...

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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...

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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...

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In this work, we present a theoretical investigation on excitation energies of organic molecules embedded in a periodic monolayer. We use the self-consistent periodic-image-charges embedding approach, which takes into account all the electrostatic effects, to compute the perturbation on...

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The electronic and structural properties of the ground and excited states of infinite polydiacetylene chains in acetylenic (PDA) and butatrienic (PBT) structures are studied by a series of ab initio crystalline orbital and linear-combination-of-atomic-orbital periodic density functional theory...

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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...